diff --git a/.github/copilot-instructions.md b/.github/copilot-instructions.md
new file mode 100644
index 00000000..df97804c
--- /dev/null
+++ b/.github/copilot-instructions.md
@@ -0,0 +1,329 @@
+# ElemCo.jl Copilot Instructions
+
+This repository contains **ElemCo.jl** (*elemcoil*), a Julia package for electronic structure calculations and quantum chemistry computations, with a focus on coupled cluster methods and electron correlation techniques.
+
+## Project Overview
+
+ElemCo.jl is a scientific computing package that provides:
+- Coupled cluster methods (CCSD, DCSD, CCSDT, etc.)
+- Density-fitted Hartree-Fock (DF-HF) calculations
+- Post-Hartree-Fock methods including MP2
+- Quantum chemistry interfaces (Molpro, TREXIO, FCIDUMP)
+- Advanced tensor operations and orbital tools
+- DMRG (Density Matrix Renormalization Group) integration
+- Full Configuration Interaction (FCI) with Selected CI and Heat-Bath CI
+
+## Architecture Overview
+
+### Core Data Flow
+1. **System Definition** → 2. **Integrals** → 3. **SCF** → 4. **CC/Post-HF** → 5. **Properties**
+   - `MSystems` (molecular geometry, basis sets) → `Integrals` (FCIDUMP or DF) → `DFHF`/`BOHF` (orbitals) → `CoupledCluster` (amplitudes) → `CCTools` (properties)
+
+### Central State Object: `ECInfo`
+- **Location**: `src/infos/ecinfos.jl`
+- **Purpose**: Global state container for all calculations
+- **Key fields**:
+  - `EC.system`: Molecular system (`MSystems.MolecularSystem`)
+  - `EC.fd`: FCIDUMP integrals (`FciDumps.FciDump`)
+  - `EC.options`: All calculation options (nested structure: `scf`, `cc`, `cholesky`, `wf`, etc.)
+  - `EC.space`: Orbital space dictionary (`'o'` = occupied, `'v'` = virtual, etc.)
+  - **Usage**: Always passed as first argument: `function_name(EC::ECInfo, ...)`
+
+### Module Organization
+```
+src/
+├── ElemCo.jl              # Main module, includes all submodules, defines macros
+├── infos/                 # ECInfo, Options, ECMethod
+├── system/                # MolecularSystem, BasisSet, Elements
+├── integrals/             # FciDump, DumpTools, DFTools
+├── scf/                   # DFHF, BOHF, DFMCSCF, OrbTools, FockFactory
+├── cc/                    # CoupledCluster, CCTools, Drivers, DMRG
+├── fci/                   # FCI, Davidson, Selected CI, Heat-Bath CI
+├── solvers/               # DIIS, Davidson
+├── tools/                 # TensorTools, QMTensors, MIO, Utils
+└── interfaces/            # Molpro, TREXIO, Molden
+```
+
+## Code Style and Format
+
+### Julia Conventions
+
+**General Style:**
+- Use 2-space indentation consistently
+- Follow Julia standard naming conventions:
+  - `snake_case` for functions and variables
+  - `PascalCase` for types and modules
+  - `UPPER_CASE` for constants
+- Line length: aim for 80-100 characters, but scientific formulas may exceed this
+- Use descriptive variable names, especially for physical quantities
+
+**Function Documentation:**
+- Use Julia docstrings with triple quotes `"""`
+- Include mathematical formulas using LaTeX notation when relevant
+- Document parameters, return values, and provide examples for complex functions
+- Use proper LaTeX formatting for equations, e.g., `[``units``]` for units
+
+**Example:**
+```julia
+"""
+    calc_ccsd_energy(EC::ECInfo, T1, T2)
+
+Calculate the CCSD correlation energy using cluster amplitudes.
+
+# Arguments
+- `EC::ECInfo`: Electronic structure information object
+- `T1`: Single excitation amplitudes [``T_i^a``]
+- `T2`: Double excitation amplitudes [``T_{ij}^{ab}``]
+
+# Returns
+- `Float64`: CCSD correlation energy in atomic units
+
+# Example
+```julia
+T1 = load2idx(EC, "T_vo")
+T2 = load4idx(EC, "T_vvoo") 
+E_corr = calc_ccsd_energy(EC, T1, T2)
+```
+"""
+```
+
+**Macros:**
+- The package uses domain-specific macros extensively (e.g., `@dfhf`, `@cc`, `@set`)
+- Macro names use lowercase with underscores
+- Reserved variable names: `fcidump`, `geometry`, `basis`
+- Always include `@print_input` at the beginning of input scripts
+
+**Tensor Operations:**
+- Use `@mtensor` macro for tensor contractions (wraps `TensorOperations.@tensor`)
+- Follow Einstein summation notation in comments
+- Include LaTeX expressions for tensor equations in comments
+- Example: `# R_e^m += D_{id}^{el} (\\hat v_{ml}^{di}-\\hat v_{lm}^{di})`
+- Example code: `@mtensor A[p,q,L] = B[p,r,L] * C[r,q]`
+- Use `@mview` for memory-efficient array views (based on `StridedViews`)
+
+### Domain-Specific Language (DSL)
+ElemCo uses **macro-based DSL** for user-facing API (see `src/ElemCo.jl` lines 250-600):
+
+**Key Macros:**
+- `@ECinit` / `@tryECinit` - Initialize `EC::ECInfo` global state
+- `@print_input` - prints input for reproducibility
+- `@dfhf` / `@dfuhf` / `@dfmcscf` - Run SCF calculations, store orbitals in `EC.options.wf.orb`
+- `@cc <method>` - Run CC calculations (automatically calls `@dfints` if needed)
+- `@dfcc <method>` - Run CC with on-the-fly density fitting
+- `@set <opt> <key>=<val>` - Set options (e.g., `@set scf thr=1.e-14 maxit=100`)
+- `@fci` - Run FCI calculation
+
+**Reserved Variables:**
+- `fcidump::String` - Path to FCIDUMP file
+- `geometry::String` - Molecular geometry (Cartesian or Z-matrix)
+- `basis::String` or `Dict` - Basis set specification
+- `EC::ECInfo` - Global state object (auto-created by macros)
+
+**Example Input Pattern:**
+```julia
+using ElemCo
+@print_input              # Always first!
+
+geometry = "O 0 0 0; H 0 0 1.8; H 0 1.8 0"
+basis = "cc-pVDZ"
+@dfhf                     # Run HF, stores orbitals
+@cc dcsd                  # Run DCSD using stored orbitals
+```
+
+### Module Structure
+
+**File Organization:**
+- Main module: `src/ElemCo.jl`
+- Submodules organized by functionality:
+  - `cc/` - Coupled cluster methods (see `drivers.jl` for entry points)
+  - `scf/` - Self-consistent field methods
+  - `integrals/` - Integral handling and transformations
+  - `system/` - Molecular systems and basis sets
+  - `tools/` - Utilities and tensor operations
+  - `interfaces/` - External program interfaces (Molpro, TREXIO)
+  - `fci/` - Full CI implementation
+
+**Constants and Physical Units:**
+- Define physical constants in `Constants` module
+- Include proper units in docstrings: `[``m~s^{-1}``]`
+- Use atomic units as the default unit system
+
+## Development Guidelines
+
+### Testing
+- Tests are located in `test/` directory
+- Use descriptive test names that indicate the method being tested
+- Test files follow pattern: `method_system.jl` (e.g., `h2o_dcsd.jl`)
+- Tests use `@testset` with energy comparisons and numerical thresholds
+- Standard test pattern:
+```julia
+@testset "System Method Test" begin
+    epsilon = 1.e-6
+    E_ref = -75.6457645933  # Reference energy
+    
+    @print_input
+    fcidump = joinpath(@__DIR__, "files", "system.FCIDUMP")
+    energies = @cc method
+    
+    @test abs(energies["METHOD"] - E_ref) < epsilon
+end
+```
+- Run tests with: `julia --project=. test/runtests.jl`
+- Quick tests available via: `julia --project=. test/runtests.jl quick`
+
+### Dependencies
+- Minimize external dependencies
+- Use `LinearAlgebra`, `TensorOperations` for mathematical operations
+- HDF5 for data storage, XML for configuration files
+- `libcint_jll` for integral calculations
+
+### Performance Considerations
+- **Type stability is essential**: All performance-critical functions must be type-stable
+  - Ensure return types are inferrable from input types at compile time
+  - Use `@code_warntype` to check for type instabilities
+  - Avoid abstract types in struct fields (use parametric types or concrete types)
+  - Use `Val{N}` for dimension-dependent code (see `mioload` in `src/tools/myio.jl`)
+  - Example: Return `Array{Float64,N}` not `Array` from functions
+- Use in-place operations where possible (functions ending with `!`)
+- Leverage BLAS operations via `LinearAlgebra`
+- Memory management is crucial for large tensor operations
+- Use `load4idx()` (`load3idx`, `load2idx`, etc) and `save4idx()` (`save3idx()`, `save2idx()`, etc) for tensor disk I/O
+
+### Type Stability Checking with JET
+
+Use **JET.jl** for comprehensive type stability analysis. The analysis script is in `profile/jet.jl`.
+
+**Running JET Analysis:**
+```bash
+julia --project=. profile/jet.jl
+```
+
+**How it works:**
+- Uses `@report_opt` to analyze optimization issues and runtime dispatches
+- Targets all ElemCo modules to catch type instabilities across the codebase
+- Reports "possible errors" which are typically runtime dispatches due to type instability
+
+**Fixing Type Instabilities - Key Principles:**
+
+1. **Minimize type annotations**: Do NOT add return type annotations as a first solution
+2. **Find and fix the root cause**: Trace the instability back to its origin
+3. **Common root causes:**
+   - Functions returning abstract types (e.g., `Matrix{T} where T` instead of `Matrix{Float64}`)
+   - Closures with `f::Function` abstract type preventing inference
+   - Type-unstable data flowing through multiple function calls
+   - Reading data from files/interfaces without concrete type conversion
+
+4. **Fixing strategies (in order of preference):**
+   - Fix the source function to return concrete types
+   - Add explicit type conversion at data boundaries (e.g., `Matrix{Float64}(data)`)
+   - Use concrete types in struct fields
+   - Only as last resort: add return type annotations
+
+5. **Known acceptable instabilities:**
+   - `kwcall` runtime dispatch (inherent Julia limitation with keyword arguments)
+   - Dynamic dispatch in initialization code (not performance-critical)
+
+**Example - Fixing at the source:**
+```julia
+# BAD: Adding annotation to hide the problem
+function process_data(data)::Matrix{Float64}
+    return compute(data)  # compute() returns abstract type
+end
+
+# GOOD: Fix compute() to return concrete type
+function compute(data)
+    result = some_operation(data)
+    return Matrix{Float64}(result)  # Convert at the source
+end
+
+function process_data(data)
+    return compute(data)  # Now type-stable without annotation
+end
+```
+
+**After making changes:**
+- Re-run `profile/jet.jl` to verify improvements
+- Run test suite to ensure correctness: `julia --project=. test/runtests.jl`
+
+## Quantum Chemistry Specifics
+
+### Mathematical Notation
+- Use standard quantum chemistry notation
+- Greek letters for spin indices (α, β)
+- Latin letters for spatial orbitals (i,j,k... occupied, a,b,c... virtual)
+- Tensor indices follow physicist's notation
+
+### Method Implementations
+- Coupled cluster amplitudes: T1 (singles), T2 (doubles), T3 (triples)
+- Density matrices: 1RDM, 2RDM with proper symmetry
+- Fock matrices with density fitting approximations
+- Molecular orbital coefficients and transformations
+
+### Input File Format
+Standard input files should start with:
+```julia
+using ElemCo
+@print_input
+
+# Option 1: Using FCIDUMP file
+fcidump = "path/to/file.FCIDUMP"
+@cc dcsd
+
+# Option 2: Define molecular system
+geometry = "H 0.0 0.0 0.0
+           H 0.0 0.0 1.0"
+basis = "cc-pVDZ"
+@dfhf
+@cc dcsd
+
+# Option 3: Using ccdriver function
+EC = ECInfo()
+energies = ElemCo.ccdriver(EC, "ccsd(t)"; fcidump="file.FCIDUMP")
+```
+
+**Key Input Patterns:**
+- Always include `@print_input` for reproducibility
+- Use `fcidump`, `geometry`, `basis` as reserved variable names
+- Methods: `dcsd`, `ccsd`, `ccsd(t)`, `λccsd(t)`, `mp2`, etc.
+- Options set via `@set` macro: `@set scf maxit=50`
+- Occupation can be specified: `@cc dcsd occa="1-5" occb="1-4"`
+
+## Common Patterns
+
+### Error Handling
+- Use Julia's exception system
+- Provide meaningful error messages with context
+- Include suggestions for fixing common user errors
+
+### Logging and Output
+- Use `println()` for user-facing output
+- Include timing information for expensive operations
+- Progress reporting for iterative methods
+- ASCII art headers for major calculation sections
+
+### Memory Management
+- Use `NOTHING4idx` (`NOTHING3idx`, `NOTHING2idx`, etc) constant for clearing large tensors
+- Implement scratch directory management (default: system temp dir + "elemcojlscr")
+- Handle temporary files appropriately
+- Memory-mapped I/O for large tensors via `MIO` module (`miosave`, `mioload`, `miommap`)
+
+## Contributing Guidelines
+
+### Code Reviews
+- Ensure mathematical correctness of implementations
+- Verify numerical stability and convergence
+- Check performance implications of changes
+- Validate against reference implementations when available
+
+### Documentation
+- Update docstrings for any API changes
+- Include examples in documentation
+- Mathematical derivations should be clear and complete
+- Reference papers and methods appropriately
+
+### Backward Compatibility
+- Maintain compatibility with existing input files
+- Deprecate features gracefully with warnings
+- Preserve numerical results for regression testing
+
+Remember: This is scientific software where correctness and numerical stability are paramount. Always validate implementations against established quantum chemistry references and test with multiple molecular systems.
diff --git a/.github/dependabot.yml b/.github/dependabot.yml
new file mode 100644
index 00000000..9f028c41
--- /dev/null
+++ b/.github/dependabot.yml
@@ -0,0 +1,14 @@
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/"
+    schedule:
+      interval: "weekly"
+  - package-ecosystem: "julia"
+    directory: "/"
+    schedule:
+      interval: "weekly"
+    # groups: # uncomment to group all julia package updates into a single PR
+    #   all-julia-packages:
+    #     patterns:
+    #       - "*"
\ No newline at end of file
diff --git a/.github/instructions/fci.instructions.md b/.github/instructions/fci.instructions.md
new file mode 100644
index 00000000..f502fc25
--- /dev/null
+++ b/.github/instructions/fci.instructions.md
@@ -0,0 +1,118 @@
+---
+applyTo: 'src/fci/*.jl'
+---
+# FCI Implementation Instructions
+
+Julia implementation of Full Configuration Interaction (FCI) with Selected CI and CIPHI (CIΦ - CI via Perturbative and Heat-Bath Iterative selection) extensions.
+
+## Type Stability
+
+**Status:** ✅ All type instabilities resolved (Last checked: 2025-10-13)
+
+**Testing:** Run `julia --project=.. jet_fci.jl` from `profile/` directory to verify type stability.
+
+
+## CIPHIContext Implementation
+
+**Status:** ✅ Completed and working correctly
+
+**Key Points:**
+- CIPHIContext is a lightweight alternative to FCIContext for CIPHI
+- Computes diagonal elements ONLY for selected determinants (not full space)
+- Uses `compute_diagonal_element()` that replicates DiagonalHEvalData formula
+- Handles absorbed integrals correctly (loops over ALL orbitals with occupation factors)
+
+**Files:**
+- `src/fci/fci_ciphi_context.jl` - CIPHIContext struct definition
+- `src/fci/fci_selected_ci.jl` - compute_diagonal_element implementation
+- `src/infos/options.jl` - FCI options (moved from fci_options.jl)
+
+
+## Configuration
+
+**FCI Options:**
+FCI options are stored in the main `Options` structure (`src/infos/options.jl`) and can be set using the `@set` macro:
+
+```julia
+@set fci nstates=3           # Number of states to compute
+@set fci max_iter=100        # Maximum Davidson iterations  
+@set fci threshold=1.e-6     # Energy convergence threshold
+@set ciphi epsilon_h=1.e-4   # CIPHI selection threshold
+@set fci pspace_selection_method=:ciphi      # Use lightweight CIPHIContext
+```
+
+**Integral Storage:**
+FCI now uses the unified `QFDump` structure instead of the old FCI-specific `FCIDump` type:
+- Integrals still accessed via `ctx.fcidump` (field name unchanged)
+- `ctx.fcidump` is now of type `QFDump` (not the old `FCIDump`)
+- Better integration with rest of ElemCo.jl
+- Consistent with other quantum chemistry modules
+
+## Usage Examples
+
+**Full CI:**
+```julia
+using ElemCo
+@print_input
+geometry = "O 0 0 0; H 0 0 1.8; H 0 1.8 0"
+basis = "6-31g"
+@dfhf
+@fci
+```
+
+**CIPHI with options:**
+```julia
+using ElemCo
+@print_input
+@set ciphi epsilon=1.e-4
+@set ciphi nstates=2
+fcidump = "path/to/file.FCIDUMP"
+@ciphi
+```
+
+
+## Key Performance Rules
+
+1. **Type Stability**: All functions must be type-stable (verify with `julia --project=.. jet.jl` from `profile/`)
+2. **Direct Matrix Elements**: Selected CI computes H·v directly, never via full-space mapping
+3. **Zero Allocations**: Hot paths use pre-allocated buffers (functions end with `!`)
+4. **Concrete Types**: Avoid abstract types in struct fields and hot loops
+
+
+## Algorithm Notes
+
+**CIPHI:**
+- Setup phase: Pre-computes sorted excitation lists for fast threshold-based selection
+- Selection: Skips small matrix elements without computing them
+- Performance: 574x speedup (RHF), 20-26x speedup (UHF) vs naive
+
+**Multi-State:**
+- Davidson solver maintains orthogonality via Gram-Schmidt
+- State-maximum selection: Include determinant if important for ANY state
+
+## Testing
+
+```bash
+julia --project=. test/runtests.jl          # All tests
+julia --project=. test/runtests.jl quick    # Quick tests
+cd profile && julia --project=.. jet.jl     # Type stability check
+```
+
+
+## Recent Updates
+
+**October 2025:**
+- ✅ FCI options moved to main `Options` structure in `src/infos/options.jl`
+- ✅ Migrated to unified `QFDump` type - `ctx.fcidump` now uses `QFDump` instead of old `FCIDump` type
+- ✅ Options configurable via standard `@set fci <option>=<value>` macro
+
+## Future Improvements
+
+1. **PT2 Energy Reporting** - Accumulate and report perturbative corrections from external determinants
+
+## References
+
+- Knowles & Handy (1984): String-based FCI
+- Holmes et al. (2016): Heat-Bath CI
+- Davidson (1975): Iterative diagonalization
+- Sleijpen & Van der Vorst (2000): Jacobi-Davidson preconditioner
diff --git a/.github/workflows/CompatHelper.yml b/.github/workflows/CompatHelper.yml
index 09181610..8ad0284c 100644
--- a/.github/workflows/CompatHelper.yml
+++ b/.github/workflows/CompatHelper.yml
@@ -15,7 +15,7 @@ jobs:
         run: which julia
         continue-on-error: true
       - name: Install Julia, but only if it is not already available in the PATH
-        uses: julia-actions/setup-julia@v1
+        uses: julia-actions/setup-julia@v2
         with:
           version: '1'
           arch: ${{ runner.arch }}
diff --git a/.github/workflows/clean_docs.yml b/.github/workflows/clean_docs.yml
index 1710f50e..cc182cdd 100644
--- a/.github/workflows/clean_docs.yml
+++ b/.github/workflows/clean_docs.yml
@@ -11,7 +11,7 @@ jobs:
       contents: write
     steps:
       - name: Checkout gh-pages branch
-        uses: actions/checkout@v4
+        uses: actions/checkout@v6
         with:
           ref: gh-pages
       - name: Delete preview and history + push changes
diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml
index 280db1f6..a8c63293 100644
--- a/.github/workflows/documentation.yml
+++ b/.github/workflows/documentation.yml
@@ -24,7 +24,7 @@ jobs:
         os: [ubuntu-latest]
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v6
       - uses: julia-actions/setup-julia@latest
         with:
           version: ${{ matrix.julia-version }}
diff --git a/.github/workflows/push-to-stable.yml b/.github/workflows/push-to-stable.yml
index d96410d4..a9026c4f 100644
--- a/.github/workflows/push-to-stable.yml
+++ b/.github/workflows/push-to-stable.yml
@@ -22,7 +22,7 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: checkout code
-        uses: actions/checkout@v4
+        uses: actions/checkout@v6
         with:
           ref: ${{ env.SOURCE_BRANCH }}
           fetch-depth: 0
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index d2cb10ab..f06773d3 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -22,7 +22,7 @@ jobs:
         os: [ubuntu-latest]
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v6
       - uses: julia-actions/setup-julia@latest
         with:
           version: ${{ matrix.julia-version }}
diff --git a/CHANGELOG.md b/CHANGELOG.md
index da958d14..677f2841 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,5 +1,49 @@
 # Release notes
 
+## Version [v0.15.0] - 2026.02.05
+
+### Breaking
+
+* The fallback basis sets are not used by default anymore. Set `@set int use_fallback_basis=true`
+  to enable them.
+* In `@write_ints`, the `tol` argument is a keyword argument now (default is `-1.0`). 
+* `wf.orb` and `wf.left` options are deprecated. The orbitals are now always written to and read from the trexio dump file `wf.dump`. Use `@loadwf` to load the orbitals from the dump file.
+* The `@transform_ints` macro now automatically uses biorthogonal transformations for BO orbitals.
+* The `@mtensor`, `@mview` macros are moved from `TensorTools` to a new `MTensorOperations` module (still reexported by `TensorTools`).
+* The function `get_spaceblocks` has been moved from `TensorTools` to `Utils` module.
+
+### Changed
+
+* The fallback basis sets are now defined for `ao` (`def2-tzvppd`), `jkfit` (`aug-def2-universal-jkfit`), and `mpfit` (`def2-tzvppd-mpfit`) basis sets.
+* Functions for `H` and `He` are copied from [aug]-cc-pVXZ basis sets to [aug]-p[w]CVXZ basis sets. Functions for Li and Be are copied from [aug]-cc-pCVXZ basis sets to [aug]-pwCVXZ basis sets.
+* `CCDriver` module is renamed to `Drivers`. 
+* Function `transform_fcidump` has been renamed to `transform_fcidump!`.
+* (T) methods automatically use pseudo-canonical transformation if the Fock matrix is not diagonal in the occupied and virtual subspaces.
+
+### Added
+
+* FCI and CIPHI (selected CI) methods.
+* Local options for macros: All calculation macros (`@cc`, `@dfcc`, `@dfhf`, `@dfuhf`, `@dfmcscf`, `@dfmp2`, `@fci`, `@ciphi`, `@bohf`, `@bouhf`) now accept an optional `begin...end` block to set options locally for that specific call. Options are automatically restored after the call completes. This is the recommended way to set options for individual calculations.
+* Automatic augmentation of basis sets by additional diffuse or steep functions.
+* Functions to get all elements available in a given basis set (`get_available_elements4basis`) and to output the basis set for a given list of elements in the molpro format (`output_basis`).
+* Augmented basis sets for jkfit vXz-jkfit and def2-universal-jkfit basis sets.
+* A keyword argument `format` in `@write_ints` macro to write integrals to npy files (if `format=:npy`) or to ascii file (if `format=:ascii`).
+* DF-HF and DF-UF orbitals are stored in trexio dump file.
+* A check for changes of the molecular geometry/basis/fcidump is performed in every macro-command call. If a change is detected, the integrals are set to be recalculated or reloaded from the fcidump file. With this, the user doesn't need to worry about calling `@ECinit` after changing the geometry/basis/fcidump.
+* A test for dummy atoms is added. At the moment, if dummy atoms are detected, the integrals are recalculated. In the future, once we have AO-FDump support, the integrals can be reused.
+* Macros `@loadwf` and `@savewf` to load and save orbitals (etc) from/to trexio dump files. `@copywf` to copy trexio dump files (e.g., to make a local backup).
+* Wavefunction store/start functionality for coupled cluster and selected CI methods. Use `@set wf store="filename.h5"` to store the wavefunction (amplitudes for CC, determinants/coefficients for CIPHI) to a TREXIO file. Use `@set wf start="filename.h5"` to restart a calculation from a previously stored wavefunction. Multi-state CIPHI calculations store each state in separate files (e.g., `filename_state2.h5`).
+* `pt2_only` option for CIPHI calculations (`@set ciphi pt2_only=true`) to skip variational iterations and compute only the PT2 correction using stored determinants.
+
+### Fixed
+
+* A simple sanity check of the fitting basis sets is performed (by checking whether it's 
+  an AO basis set). The error message can be turned to a warning by setting `@set int check_fit_basis=false`.
+* Fix normalization of biorthogonal orbitals to a balanced normalization (i.e., the norms of left and right orbitals are equal).
+* Integral transformation now should use much less memory and be faster.
+* Fix incompatibility with julia 1.13 (replace call of an internal Base function with a simple custom implementation).
+* Fix UCCSD and UDCSD for the case of no beta electrons ([#272]).
+
 ## Version [v0.14.1] - 2025.07.03
 
 ### Changed
diff --git a/Project.toml b/Project.toml
index 8d076751..1fbbdef5 100644
--- a/Project.toml
+++ b/Project.toml
@@ -1,6 +1,6 @@
 name = "ElemCo"
 uuid = "094d408e-8508-40f4-9646-a254980d91ac"
-version = "0.14.1"
+version = "0.15.0"
 authors = ["Daniel Kats <d.kats@fkf.mpg.de> and contributors"]
 
 [deps]
diff --git a/README.md b/README.md
index 735525ad..e5ef6daa 100644
--- a/README.md
+++ b/README.md
@@ -5,34 +5,14 @@ The integrals are obtained from a FCIDUMP file or calculated using an interface
 
 ## Capabilities
 
-|          | Canonical          | DF               | Only closed-shell      |
-|:----------|:--------------------:|:------------------:|:-----------------------:|
-| RHF      |    :x:             |:heavy_check_mark:|:heavy_exclamation_mark:|
-| UHF      |    :x:             |:heavy_check_mark:|                        |
-| BO-HF    |:heavy_check_mark:  |                  |                        |
-| MCSCF    |   :x:              |:wrench:          |                        |
-| MP2      |:heavy_check_mark:  |:heavy_check_mark:|                        |
-| CCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
-| RCCSD    | :heavy_check_mark: |                  |                        |
-| UCCSD    | :heavy_check_mark: |                  |                        |
-| ΛCCSD    | :heavy_check_mark: |                  |:heavy_check_mark:      |
-| ΛUCCSD   | :heavy_check_mark: |                  |                        |
-| CCSD(T)  | :heavy_check_mark: |                  |:heavy_check_mark:      |
-| UCCSD(T) | :heavy_check_mark: |                  |                        |
-| ΛCCSD(T) | :heavy_check_mark: |                  |:heavy_check_mark:      |
-| ΛUCCSD(T)| :heavy_check_mark: |                  |                        |
-| FR-CCSD  | :heavy_check_mark: |                  |                        |
-| 2D-CCSD  | :heavy_check_mark: |                  |                        |
-| DCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
-| RDCSD    | :heavy_check_mark: |                  |                        |
-| UDCSD    | :heavy_check_mark: |                  |                        |
-| ΛDCSD    | :heavy_check_mark: |                  |:heavy_check_mark:|
-| ΛUDCSD   | :heavy_check_mark: |                  |                        |
-| FR-DCSD  | :heavy_check_mark: |                  |                        |
-| 2D-DCSD  | :heavy_check_mark: |                  |                        |
-| SVD-DCSD | :heavy_check_mark: |:heavy_check_mark:|:heavy_exclamation_mark:|
-| SVD-DC-CCSDT|:heavy_check_mark:|:heavy_check_mark:|:heavy_exclamation_mark:|
-| DMRG     | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| Class           | Methods                               |
+|-----------------|---------------------------------------|
+| Mean-field      | DF-HF, DF-UHF, BO-HF, BO-UHF, DF-MCSCF|
+| Perturbative    | DF-MP2, MP2, UMP2, SOS-LT-DF-MP2      |
+| Coupled Cluster | CCSD, RCCSD, UCCSD, DCSD, RDCSD, UDCSD, CCSD(T), RCCSD(T), UCCSD(T), ΛCCSD(T), ΛUCCSD(T), FR-CCSD, FR-DCSD, 2D-CCSD, 2D-DCSD, CCSDT, UCCSDT, DC-CCSDT, UDC-CCSDT, FR-CCSDT, FR-DC-CCSDT, SVD-DF-DCSD, SVD-DC-CCSDT          |
+| CI              | FCI, CIPHI                            |
+| DMRG            | `ITensors.jl` interface               |
+| Excited states  | EOM-CCSD, EOM-DCSD, FCI, CIPHI        |
 
 ## Getting started
 
@@ -83,10 +63,10 @@ The `@print_input` macro prints the input file to the standard output. The calcu
 
 The following macros are available in `ElemCo.jl` (see [the documentation for more details and macros](https://elem.co.il/stable/elemco/)),
 
-- `@dfhf` - Performs a density-fitted Hartree-Fock calculation.
-- `@cc <method>` - Performs a coupled cluster calculation.
-- `@dfcc <method>` - Performs a coupled cluster calculation using density fitting.
-- `@set <option> <setting>` - Sets the options for the calculation.
+- `@dfhf` - Performs a density-fitted Hartree-Fock calculation,
+- `@cc <method>` - Performs a coupled cluster calculation,
+- `@dfcc <method>` - Performs a coupled cluster calculation using density fitting,
+- `@set <option> <setting>` - Sets the options for the calculation,
 
 etc.
 
@@ -132,9 +112,23 @@ basis = "vdz"
 @cc dcsd
 ```
 
-The `@dfhf` macro calculates the density-fitted Hartree-Fock energy and orbitals 
+The `@dfhf` macro calculates the density-fitted Hartree-Fock energy and orbitals
 and then DCSD calculation is performed using density-fitted integrals.
 
+Various [options](https://elem.co.il/stable/options/) can be set using the `@set` macro. It is advisable to set options locally for each calculation to avoid unintended side effects. For example, to change the convergence threshold of the Hartree-Fock calculation to `1e-8`, the following line can be added before the `@dfhf` macro:
+
+```julia
+@set scf thr=1e-8
+```
+
+or locally for the `@dfhf` macro as:
+
+```julia
+@dfhf begin
+  @set scf thr=1e-8
+end
+```
+
 Further example scripts are provided in the `examples` directory.
 
 Documentation is available at <https://elem.co.il>.
diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 76739202..77da49d5 100644
Binary files a/docs/equations/equations.pdf and b/docs/equations/equations.pdf differ
diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 973cc22e..90c4e4e9 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -3,6 +3,7 @@
 \usepackage{amsmath}
 \usepackage{amssymb}
 \usepackage{amsfonts}
+\usepackage{eufrak}
 \usepackage{xcolor}
 \newcommand{\red}[1]{{\color{red} #1}}
 \newcommand{\blue}[1]{{\color{blue} #1}}
@@ -61,11 +62,12 @@
 \newcommand{\sect}[1]{Sec.~\ref{#1}}
 \newcommand{\spa}[1]{{#1}}
 \newcommand{\spb}[1]{\bar{#1}}
+\newcommand{\st}[1]{\mathfrak{#1}}
 \newcommand{\dg}{\dagger}
 \newcommand{\lk}{\left}
 \newcommand{\rk}{\right}
 \newcommand{\ieq}{\stackrel{!}{=}}
-\newcommand{\ElemCojl}{\textsf{ElemCo.jl} }
+\newcommand{\elemcoil}{\textsf{ElemCo.jl}}
 \newcommand{\quantwo}{\textsf{Quantwo} }
 \newcommand{\cmd}[1]{\texttt{#1}}
 % for presubscripts and presuperscripts (e.g., \pre{^x}U_a)
@@ -76,13 +78,13 @@
 \mathcode`<="4268 \mathcode`>="5269
 
 \begin{document}
-\title{Equations and derivations for \ElemCojl}
+\title{Equations and derivations for \elemcoil}
 \author{Thomas Schraivogel, Fangcheng Wu and Daniel Kats}
 \maketitle
 \tableofcontents
 \chapter{Introduction}
 \section{General}
-In this document we collect the equations and derivations for methods implemented in the \ElemCojl package.
+In this document we collect the equations and derivations for methods implemented in the \elemcoil package.
 The final goal is to have a document which can be used as a reference for the equations and derivations.
 The final equations should also be contained in the code as docstrings or copied to the corresponding Markdown files.
 
@@ -137,7 +139,7 @@ \section{Notation}
 \chapter{Integrals}
 \section{Density fitting and Cholesky decomposition}
 \label{sec:df}
-The electron-repulsion integrals in \ElemCojl are obtained either from an external program 
+The electron-repulsion integrals in \elemcoil are obtained either from an external program 
 through an FCIDUMP \cite{knowlesDeterminant1989} interface, 
 or are calculated using the density-fitting approximation using an
 interface to the \texttt{libcint}\cite{libcint} library.
@@ -170,7 +172,7 @@ \section{Density fitting and Cholesky decomposition}
 If $L^{P}_{L}$ is low-rank, the equation is solved using the QR decomposition,
 otherwise it can be solved by simple back-substitution.
 
-The transformed density-fitted integrals which are used throughout \ElemCojl 
+The transformed density-fitted integrals which are used throughout \elemcoil
 are then calculated by multiplying the density-fitted 3-index 
 integrals with the non-symmetric square root of the inverse,
 \begin{equation}
@@ -182,7 +184,7 @@ \section{Density fitting and Cholesky decomposition}
 \end{equation}
 
 If all integrals are calculated using the density-fitting approximation using \textit{mp2fit}
-fitting basis in \ElemCojl,
+fitting basis in \elemcoil,
 the correction terms are added using the \textit{jkfit} fitting basis
 to the one-body and zero-body terms of the Hamiltonian in order to ensure that the 
 reference energy and the Fock matrix from DF-HF is not changed by the density-fitting approximation,
@@ -208,7 +210,7 @@ \section{Density fitting and Cholesky decomposition}
 \section{Frozen-core approximation}
 \label{sec:frozen-core}
 The frozen-core approximation is used to reduce the number of orbitals in the correlated 
-calculation. The frozen-core approximation is implemented in \ElemCojl by
+calculation. The frozen-core approximation is implemented in \elemcoil by
 setting the corresponding integrals to zero and adding their contribution to the
 one-particle and zero-particle part of the Hamiltonian,
 \begin{equation}
@@ -331,7 +333,7 @@ \section{Orbital Rotation}
 \end{aligned}
 \end{equation}
 
-$\hat{E}^r_s$ is the singlet excitation operator $(\hat{a}_{r\alpha}^{\dagger}\hat{a}_{k\alpha}+\hat{a}_{r\beta}^{\dagger}\hat{a}_{k\beta} )$. 
+$\hat{E}^r_s$ is the singlet excitation operator $(\hat{a}_{r\alpha}^{\dagger}\hat{a}_{s\alpha}+\hat{a}_{r\beta}^{\dagger}\hat{a}_{s\beta} )$. 
 Mathemetically if $\bf{R}$ is antisymmetric, $\exp(\hat{R})$ is an unitary transformation.
 \begin{equation}
   \begin{aligned}
@@ -598,12 +600,16 @@ \section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
 \end{equation}
 The DCSD Lagrangian is obtained by removing terms in red.
 
+$\tilde T^{ij}_{ab}$ are the contravariant amplitudes,
+\begin{equation}
+\tilde T^{ij}_{ab} = 2T^{ij}_{ab} - T^{ij}_{ba}.
+\end{equation}
 Integrals with hats are dressed integrals, i.e. they are obtained by dressing the integrals with the singles amplitudes, 
 and the Fock matrix is internally dressed, too, e.g.,
 \begin{equation}
   \begin{aligned}
 &\hat v_{kl}^{id} = v_{kl}^{id} + v_{kl}^{cd} T^i_c\\
-&\hat v_{al}^{ij} = v_{al}^{ij} - v_{kl}^{ij} T^k_a\\
+&\hat v_{al}^{cd} = v_{al}^{cd} - v_{kl}^{cd} T^k_a\\
 &\hat f_k^c = h_k^c + 2\hat v_{kl}^{cl} - \hat v_{lk}^{cl} = f_k^c + \left(2v_{kl}^{cd} - v_{lk}^{cd}\right)T^l_d.
   \end{aligned}
 \end{equation}
@@ -612,7 +618,7 @@ \section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
 The amplitude equations can be obtained by taking the derivative of the Lagrangian with respect to the Lagrange multipliers $\Lambda$ 
 and setting the result to zero.
 
-The most efficient version of CCSD/DCSD in \ElemCojl combines the dressed factorization from above with 
+The most efficient version of CCSD/DCSD in \elemcoil combines the dressed factorization from above with 
 the \textsf{cckext} type of factorization from Ref. \cite{hampelComparison1992} and is given by
 \begin{equation}
 \begin{aligned}
@@ -682,7 +688,6 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 \begin{equation}
 \begin{aligned}
 \frac{\partial \mathcal{L}}{\partial T^{mn}_{ef}}&= \frac{1}{2} \Sop{ef}{mn} \Big[
-  Λ_m^e \hat f_n^f
 \tilde v_{mn}^{ef}
 + Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
 \red{+ Λ_{mn}^{ab} v_{kl}^{ef} T^{kl}_{ab}} + Λ_{mn}^{ab} \hat v_{ab}^{ef} \\
@@ -701,7 +706,7 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 - Λ_{in}^{eb} \Sop{eb}{in}\hat v_{mb}^{if}\\
 &\red{-Λ_{nj}^{fb} \Sop{fb}{nj} v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
 -Λ_{in}^{af} \Sop{af}{in}v_{km}^{ed}T^{ki}_{da}}\\
-&\red{+Λ_{in}^{ae} \Sop{ab}{ij}v_{km}^{fd}T^{ki}_{da}}\\
+&\red{+Λ_{in}^{ae} \Sop{ae}{in}v_{km}^{fd}T^{ki}_{da}}\\
 &+ {\mathcal{T}}(mn) \left\{
   Λ_m^e \hat f_n^f 
 + Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big],
@@ -710,7 +715,13 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 with a ``contravariation'' operator,
 \begin{equation}
 \begin{aligned}
-&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}.\\
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef},\\
+\end{aligned}
+\end{equation}
+and
+\begin{equation}
+\begin{aligned}
+  &\tilde v_{mn}^{ef} = 2 v_{mn}^{ef} - v_{nm}^{ef}.
 \end{aligned}
 \end{equation}
 
@@ -1736,6 +1747,389 @@ \chapter{Two determinant coupled cluster}
 \end{equation}
 
 
+\chapter{Full Configuration Interaction and Selected CI Methods}
+\label{ch:fci}
+
+\section{Introduction}
+
+Full Configuration Interaction (FCI) provides the exact solution to the time-independent 
+Schr\"odinger equation within a given orbital basis set. While FCI is the ultimate benchmark 
+for quantum chemistry calculations, its exponential scaling with system size
+limits its applicability to small systems.
+This chapter describes the implementation of FCI and selected CI methods in \elemcoil,
+including Heat-bath CI (HCI), multi-state calculations, P-space enhanced Davidson solver,
+and reduced density matrix calculations.
+
+\section{Full Configuration Interaction}
+\label{sec:fci}
+
+\subsection{Determinantal Representation}
+
+A Slater determinant $|\Phi_I\rangle$ is specified by occupation numbers for each spin-orbital.
+In the Knowles-Handy algorithm\cite{knowles84_fci}, determinants are represented separately 
+for $\alpha$ and $\beta$ spins:
+\beq
+|\Phi^I\rangle = |\alpha^I\rangle \otimes |\beta^I\rangle
+\eeq
+where $|\alpha^I\rangle$ and $|\beta^I\rangle$ are strings of occupied spin-orbitals.
+
+The FCI wave function is expanded as:
+\beq
+|\Psi\rangle = c_I |\Phi^I\rangle
+\eeq
+where $c_I$ are the CI coefficients to be determined.
+
+\subsection{Slater-Condon Rules}
+
+Matrix elements $\langle \Phi_I | \op{H} | \Phi^J \rangle$ can be evaluated using 
+Slater-Condon rules:
+
+\textbf{Identical determinants} ($|\Phi^I\rangle = |\Phi^J\rangle$):
+\beq
+\langle \Phi_I | \op{H} | \Phi^I \rangle = \sum_{i \in I} h_i^i 
+    + \frac{1}{2} \sum_{i,j \in I} \left[ v_{ij}^{ij} - v_{ij}^{ji} \right]
+\eeq
+
+\textbf{Single excitation} ($|\Phi^J\rangle = \op{a}^\dagger_a \op{a}_i |\Phi^I\rangle$):
+\beq
+\langle \Phi_I | \op{H} | \Phi^J \rangle = \sgn_{ia} \left[ h_{a}^{i} 
+    + \sum_{j \in I} \left[ v_{aj}^{ij} - v_{aj}^{ji} \right] \right]
+\eeq
+where $\sgn_{ia}$ is the fermionic phase factor from orbital reordering.
+
+\textbf{Double excitation} ($|\Phi^J\rangle = \op{a}^\dagger_a \op{a}^\dagger_b \op{a}_j \op{a}_i |\Phi^I\rangle$):
+\beq
+\langle \Phi_I | \op{H} | \Phi^J \rangle = \sgn_{iajb} \left[ v_{ab}^{ij} - v_{ba}^{ij} \right]
+\eeq
+
+\textbf{Higher excitations}: Matrix elements vanish for determinants differing by more than 
+two orbitals.
+
+\subsection{String-Based Algorithm}
+
+The Knowles-Handy algorithm\cite{knowles84_fci} evaluates the matrix-vector product 
+$\vect{v}_{\text{out}} = \op{H} \vect{c}_{\text{in}}$ efficiently using string-based 
+techniques and resolution of identity:
+
+\beq
+v_I = H_{I}^{J} c_J = \langle \alpha_I \beta_I | \op{H} | \alpha^J \beta^J \rangle c_J
+\eeq
+
+For the two-electron part of the Hamiltonian, we have:
+\beq
+\langle I| \half v_{pq}^{rs} \left(\op E^{p}_{r} \op E^{q}_{s} - \op E^{p}_{s}\delta^{q}_{r} \right)| J \rangle c_J,
+= \half v_{pq}^{rs} \langle I | \op E^{p}_{r} |K><K| \op E^{q}_{s} | J \rangle c_J - \cdots,
+\eeq
+
+The Hamiltonian is decomposed into one-electron and two-electron parts:
+\beq
+\op{H} = \op{H}_1^{(\alpha)} + \op{H}_1^{(\beta)} 
+       + \op{H}_2^{(\alpha\alpha)} + \op{H}_2^{(\beta\beta)} + \op{H}_2^{(\alpha\beta)}
+\eeq
+
+The one-electron part is absorbed into the two-electron integrals.
+For remaining components, string substitutions are performed:
+\begin{itemize}
+\item \textbf{Same-spin two-electron}: Substitution in one string, sum over other string
+\item \textbf{Opposite-spin two-electron}: Substitution in both strings simultaneously
+\end{itemize}
+
+
+
+\section{Davidson Iterative Diagonalization}
+\label{sec:davidson}
+
+\subsection{Davidson Algorithm}
+
+The Davidson method finds the lowest eigenvalues of large matrices 
+without explicit matrix construction. Given initial guess vectors $\{\vect{u}^1, \ldots, \vect{u}^k\}$,
+the algorithm iteratively builds a subspace and solves:
+
+\beq
+\mat{H}_{\text{sub}} \vect{c} = E \vect{c},
+\eeq
+where $[\mat{H}_{\text{sub}}]_{i}^{j} = \langle \vect{u}_i | \op{H} | \vect{u}^j \rangle$.
+
+\subsection{Subspace Expansion}
+
+The residual vector for eigenstate $\st{n}$ is:
+\beq
+\vect{r}^{\st{n}} = \mat{H} \vect{x}^{\st{n}} - E^{\st{n}} \vect{x}^{\st{n}},
+\eeq
+where $\vect{x}^{\st{n}} = c_{i}^{\st{n}} \vect{u}^i$ is the approximate eigenvector.
+
+A correction vector $\vect{u}^{\st{n}} \rightarrow \vect{u}^{k+1}$ is computed and added to the subspace. In \elemcoil, 
+we use either the diagonal preconditioner,
+\beq
+u^\st{n}_{I} = \frac{r^\st{n}_{I}}{E^\st{n} - H_{I}^{I}},
+\label{eq:diag_precond}
+\eeq
+or the P-space enhanced preconditioner (see \sect{sec:jacobi_davidson} and \sect{sec:pspace}).
+\subsection{Jacobi-Davidson Preconditioner}
+\label{sec:jacobi_davidson}
+
+For improved convergence, especially for excited states, we implement the Jacobi-Davidson 
+correction. The correction vector $\vect{u}^{\st{n}}$ solves:
+
+\beq
+(\mat{I} - \vect{x}^{\st{n}} \vect{x}_\st{n}^\dagger)(\mat{H} - E^\st{n})
+(\mat{I} - \vect{x}^\st{n} \vect{x}_\st{n}^\dagger) \vect{u}^\st{n} 
+= -\vect{r}^{\st{n}\perp},
+\eeq
+where $\vect{x}^{\st{n}}$ is the normalized Ritz vector and $\vect{r}^{\st{n}\perp}$ is the residual 
+orthogonalized to $\vect{x}^{\st{n}}$.
+
+In our implementation, we use a P-Q space decomposition where P is a selected subspace 
+of important determinants and Q is its complement. For the Q space we use the simple diagonal preconditioner, \eq{eq:diag_precond}, 
+while for the P space we solve the Jacobi-Davidson equation exactly, including the coupling to Q space.
+The correction equation becomes:
+
+\beq
+\left[(\mat{I}_{\{P\}} - \vect{x}^\st{n}_{\{P\}} \vect{x}_{\st{n}\{P\}}^\dagger)(\mat{H}_{\{P\}} - E^\st{n})
+(\mat{I}_{\{P\}} - \vect{x}^\st{n}_{\{P\}} \vect{x}_{\st{n}\{P\}}^\dagger) 
++ \alpha \vect{x}^\st{n}_{\{P\}} \vect{x}_{\st{n}\{P\}}^\dagger\right] \vect{u}^\st{n}_{\{P\}} = -\vect{r}_{\{P\}}^{\st{n}\perp} + \vect{s}_{\{P\}},
+\eeq
+with coupling terms:
+\begin{align}
+\alpha &= \vect{x}_{\st{n}\{Q\}}^\dagger (\mat{H}_{\{Q\}} - E^\st{n}) \vect{x}^{\st{n}}_{\{Q\}} \\
+\vect{s}^\st{n}_{\{P\}} &= (\mat{I}_{\{P\}} - \vect{x}^\st{n}_{\{P\}} \vect{x}_{\st{n}\{P\}}^\dagger)
+\left(\mat{H}_{\{P\}} - E^\st{n}\right)\vect{x}^\st{n}_{\{P\}}
+  \left(\vect{x}_{\st{n}\{Q\}}^\dagger \vect{u}^{\st{n}}_{\{Q\}}\right) + \beta \vect{x}^\st{n}_{\{P\}} \\
+\beta &= \vect{x}_{\st{n}\{Q\}}^\dagger(\mat{H}_{\{Q\}} - E^\st{n})
+(\mat{I}_{\{Q\}} - \vect{x}^\st{n}_{\{Q\}} \vect{x}_{\st{n}\{Q\}}^\dagger)\vect{u}^\st{n}_{\{Q\}}.
+\end{align}
+Since $\mat{H}_{Q}$ is diagonal, $\alpha$ and $\beta$ are computed efficiently using only 
+diagonal elements.
+
+The equation is solved using a direct linear solver (LU or QR decomposition) since the P space is small.
+
+\subsection{Multi-State Davidson}
+
+For computing multiple states simultaneously, the algorithm is extended to maintain 
+orthogonality between states. The subspace is expanded for all states:
+
+\beq
+\mat{H}_{\text{sub}} \mat{C} = \mat{C} \mat{E},
+\eeq
+where $\mat{E} = \text{diag}(E^\st{1}, E^\st{2}, \ldots, E^\st{n})$ and columns of $\mat{C}$ contain 
+eigenvector coefficients.
+
+\textbf{Dual convergence criteria}: Both energy convergence ($|\Delta E^\st{n}| \lt \epsilon_E$) 
+and residual convergence ($\|\vect{r}^\st{n}\| \lt \epsilon_R$) must be satisfied for all states 
+to ensure correct excited state energies.
+
+
+\subsection{P-Space Selection}
+\label{sec:pspace}
+
+The P-space is a subset of important determinants used to generate high-quality initial 
+guess vectors and preconditioners. Determinants are selected by:
+
+\textbf{Excitation level}: Include all determinants up to $n$-fold excitations from the 
+Hartree-Fock reference.
+
+\textbf{Energy criterion}: Select determinants with diagonal elements satisfying:
+\beq
+H_{I}^{I} - E_{\text{HF}} \lt \Delta E_{\text{threshold}}
+\eeq
+
+\textbf{Hybrid selection}: Combine excitation level and energy criteria.
+
+\textbf{HCI-based selection}: Use Heat-bath CI (see \sect{sec:hci}) to select the 
+most important determinants.
+
+\section{Heat-bath Configuration Interaction (HCI)/CIPSI}
+\label{sec:hci}
+
+\subsection{Algorithm Overview}
+
+Heat-bath CI (HCI)\cite{holmes16_hci} is a selected CI method that efficiently selects 
+important determinants using selection inspired by heat-bath sampling.
+An extension towards CIPSI\cite{huron73_cipsi} is also implemented.
+
+The algorithm consists of three phases plus an extension towards CIPSI:
+
+\textbf{Phase I} (Setup): Pre-compute sorted lists of double excitation matrix elements:
+\beq
+\text{For each } (p,q): \quad \{(r,s,H_{rs \leftarrow pq})\} 
+    \text{ sorted by } |H_{rs \leftarrow pq}| \text{ (decreasing)}
+\eeq
+
+\textbf{Phase II}: Variational calculation in the current selected space:
+\beq
+\mat{H}_{\text{sel}} \vect{c} = E_{\text{var}} \vect{c}
+\eeq
+
+\textbf{Phase III} (Heat-Bath Selection): Generate candidate determinants connected to the variational 
+space by $|H_{J}^I c_I| \gt \epsilon_h$:
+
+
+For each determinant $|\Phi_I\rangle$ in the variational space:
+\begin{itemize}
+\item Generate single excitations with $|f_{i}^{a} c_I| \gt \epsilon_h$
+\item Use pre-sorted lists to generate only double excitations with $|v_{ij}^{ab} c_I| \gt \epsilon_h$
+\item Adaptive threshold: $\epsilon_{\text{adaptive}} = \epsilon_h / |c_I|$
+\end{itemize}
+
+\textbf{Phase IV} (Perturbative selection à la CIPSI): Select determinants corresponding to 
+highest perturbative amplitudes:
+\beq
+\pre{^{pert}} c_J^2 \approx \frac{\left|\sum_{I \in \{|H_{J}^I c_I| \gt \epsilon_h\}} H^I_{J} c_I\right|^2}{(E_{\text{var}} - H^J_{J})^2} \gt \epsilon_p^2
+\eeq
+The sum runs only over determinants that have a large contribution to the $J$ determinant
+according to the heat-bath criterion, and therefore can be calculated during the Phase III,
+essentially at no extra cost.
+
+Note that in Phase III, the candidates are generated only for the new determinants, however,
+the $H_{J}^I c_I$ values are accumulated for all determinants in the variational space.
+
+\subsection{Efficient Excitation Generation}
+
+The key to HCI performance is the setup phase, which pre-computes and sorts excitation lists.
+For restricted Hartree-Fock (RHF), store:
+\beq
+\text{double\_excitations}[(p,q)] = \{(r,s,H_{rs \leftarrow pq})\}_{\text{sorted}},
+\eeq
+where $H_{rs \leftarrow pq} = v_{pq}^{rs} - v_{pq}^{sr}$ is the antisymmetrized matrix element,
+and $H_{rs \leftarrow pq} = v_{pq}^{rs}$ for $p,q$ of opposite spin.
+
+For unrestricted Hartree-Fock (UHF), store separately:
+\begin{itemize}
+\item $\alpha$-$\alpha$ excitations: $v_{pq}^{rs} - v_{pq}^{sr}$
+\item $\beta$-$\beta$ excitations: $v_{pq}^{rs} - v_{pq}^{sr}$
+\item $\alpha$-$\beta$ mixed excitations: $v_{pq}^{rs}$
+\end{itemize}
+
+\subsection{Multi-State HCI/CIPSI}
+
+For multi-state calculations, use \textbf{state-maximum selection}:
+\beq
+\pre{^{pert,max}}c_J^2 = \max_{\st{n}=\st{1},\ldots,\st{N}_{\text{states}}} \left[  
+    \frac{\left|\sum_{I \in \text{var}\epsilon_h}H^I_{J} c^\st{n}_{I}\right|^2}{(E^\st{n}_{\text{var}} - H^J_{J})^2} \right]
+\eeq
+
+This ensures determinants important for \emph{any} state are included, preventing bias 
+toward the ground state.
+
+
+The initial guess is generated by diagonalizing a small-space Hamiltonian:
+\beq
+N_{\text{small}} = \max\left(100, \sqrt{N_{\text{target}}}, 5 N_{\text{states}}\right)
+\eeq
+with determinants selected using hybrid method (energy + excitation level), and diagonalized 
+to get initial eigenvectors for all states. 
+This prevents missing excited states due to poor initialization.
+
+  \subsection{Hamiltonian Matrix Construction}
+The Hamiltonian matrix in the selected space is constructed using the Slater-Condon rules
+(see \sect{sec:fci}) and stored in a sparse format 
+(for each row, store only non-zero elements and their column indices).
+
+The connections between determinants are identified using three helper lists 
+(similar to Ref.~\cite{sharma_semistochastic_2017}):
+\begin{itemize}
+\item \textbf{Same alpha list}: For each alpha string, store all indices of determinants sharing that alpha string.
+This list is used to find beta single and double excitations efficiently.
+\item \textbf{Same beta list}: For each beta string, store all indices of determinants sharing that beta string.
+This list is used to find alpha single and double excitations efficiently.
+\item \textbf{Single alpha excitation list}: For each alpha string, store all alpha strings reachable by a single excitation.
+This list is used to find mixed alpha-beta double excitations efficiently.
+\end{itemize}
+Using these lists, a list of connected determinants $i$ for each determinant $j$ is generated
+(for $i \lt j$) and used to compute and store the Hamiltonian matrix elements.
+
+
+
+\subsection{Second-Order Energy Correction}
+\label{sec:pt2}
+
+The PT2 correction recovers dynamical correlation from determinants outside the variational 
+space\cite{holmes16_hci}:
+
+\beq
+\Delta E_{\text{PT2}} = \sum_{K \notin \text{var}} 
+    \frac{\left(\sum_{I \in \text{var}} H^I_{K} c_I\right)^2}{E_{\text{var}} - H^K_{K}},
+\eeq
+where $K$ runs over all determinants connected to the variational space but not included in it.
+
+To compute PT2 efficiently, adaptive thresholding is employed. For each variational determinant $|\Phi^I\rangle$,
+\beq
+\epsilon_{\text{adaptive}} = \frac{\epsilon_{pt2}}{|c_I|},
+\eeq
+and only excitations are generated with $|H_{K}^{I}| \gt \epsilon_{\text{adaptive}}$ using pre-sorted lists from setup.
+
+In order to reduce memory usage, an additional layer of thresholding is applied during PT2 calculation.
+This involves discarding excitations with small contributions before they are fully generated.
+For this purpose, the instantaneous PT2 amplitudes are calculated as $H_{K}^{I} c_I / (E_{\text{var}} - H_{K}^{K})$,
+and excitations with amplitudes below a second threshold $\epsilon_{pt2}^c$ are not added to the 
+list of candidates for PT2 correction. If the $K$ determinant is already present in the list, 
+its amplitude is updated accordingly, otherwise an energy contribution of this instantaneous
+excitation is added to the PT2 energy directly and also to the uncertainty estimate of the PT2 energy.
+
+In practice, the calculation corresponds to the Phase III + Phase IV of the HCI selection
+with a different (tight) threshold $\epsilon_{pt2}$.
+
+\section{Reduced Density Matrices}
+\label{sec:rdm}
+
+\subsection{One-Particle Density Matrix}
+
+The one-particle reduced spin-resolved density matrix (1-RDM) is:
+\beq
+\gamma^p_{q} = \langle \Psi | \op{a}^\dagger_p \op{a}_q | \Psi \rangle
+            = c^{I*} c_J \langle \Phi_I | \op{a}^\dagger_p \op{a}_q | \Phi^J \rangle
+\eeq
+
+For separate spin components ($\spa{p},\spa{q}$ and $\spb{p},\spb{q}$ correspond 
+to $\alpha$ and $\beta$ orbitals, respectively):
+\beq
+\gamma^{\spa{p}}_{\spa{q}} &= c^{I*} c_J \langle \alpha_I \beta_I | 
+    \op{a}^\dagger_{\spa{p}} \op{a}_{\spa{q}} | \alpha^J \beta^J \rangle \\
+\gamma^{\spb{p}}_{\spb{q}} &= c^{I*} c_J \langle \alpha_I \beta_I | 
+    \op{a}^\dagger_{\spb{p}} \op{a}_{\spb{q}} | \alpha^J \beta^J \rangle
+\eeq
+
+\textbf{Properties}:
+\begin{itemize}
+\item Trace: $\trace(\gamma^{(\alpha)}) = N_{\alpha}$, $\trace(\gamma^{(\beta)}) = N_{\beta}$
+\item Hermitian: $\gamma_{pq} = \gamma_{qp}^*$
+\item Eigenvalues: Natural orbital occupations $0 \leq n_i \leq 2$
+\end{itemize}
+
+\subsection{Transition Density Matrix}
+
+For different states $|\Psi_\st{m}\rangle$ and $|\Psi_\st{n}\rangle$:
+\beq
+\pre{_\st{m}^\st{n}}\gamma^p_{q} = \langle \Psi_\st{m} | \op{a}^\dagger_p \op{a}_q | \Psi^\st{n} \rangle
+\eeq
+
+Used for computing transition properties (e.g., oscillator strengths, transition dipole moments).
+
+\subsection{Two-Particle Density Matrix}
+
+The two-particle reduced (spin-resolved) density matrix (2-RDM) is:
+\beq
+\Gamma^{pq}_{rs} = \langle \Psi | \op{a}^\dagger_p \op{a}^\dagger_q \op{a}_s \op{a}_r | \Psi \rangle
+\eeq
+
+\textbf{Energy verification}:
+\beq
+E = h_p^q \gamma^p_q + \frac{1}{2} v_{pq}^{rs} \Gamma^{pq}_{rs} + E_{\text{nuc}}
+\eeq
+
+\subsection{Natural Orbitals}
+
+Diagonalize the 1-RDM:
+\beq
+\gamma \vect{\phi}_i = n_i \vect{\phi}_i
+\eeq
+Natural orbital occupations $n_i$ indicate importance of orbitals. Used for:
+\begin{itemize}
+\item Active space selection 
+\item Identifying multireference character
+\end{itemize}
+
+
 \chapter{Automatically generated UCCSDT and UDC-CCSDT}
 Unrestricted implementations of CCSDT and DC-CCSDT\cite{kats19_dc,rishi19,schraivogel21_dc} were generated with version 1.0.1 of the \quantwo program\cite{quantwo}.
 The \quantwo inputs are listed below.
@@ -1785,7 +2179,7 @@ \chapter{Automatically generated UCCSDT and UDC-CCSDT}
 \end{lstlisting}
 \end{itemize}
 \noindent The program generates \textsf{TensorOperations} code.
-The generated code  used by \ElemCojl is located in the \texttt{src/algo} directory. 
+The generated code  used by \elemcoil is located in the \texttt{src/algo} directory. 
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
 \bibliographystyle{naturemag}
diff --git a/docs/equations/references.bib b/docs/equations/references.bib
index 8165b95d..c1cdca9c 100755
--- a/docs/equations/references.bib
+++ b/docs/equations/references.bib
@@ -230,3 +230,51 @@ @article{augmentedHessian1981
   author = {David R. Yarkony},
   abstract = {The augmented matrix (AM) approach to the solution of the system of linear equations occurring in second-order MCSCF theory is discussed. It is shown that the AM approach provides a damped solution to this system of equations which eliminates the appropriate number of negative eigenvalues of the hessian and that the intermediate normalization is appropriate for the eigenvector of the AM.}
   }
+
+
+@article{knowles84_fci,
+	title = {A new determinant-based full configuration interaction method},
+	volume = {111},
+	doi = {10.1016/0009-2614(84)85513-X},
+	number = {4},
+	journal = cpl,
+	author = {Knowles, P. J. and Handy, N. C.},
+	year = {1984},
+	pages = {315--321},
+}
+
+
+@article{holmes16_hci,
+	title = {Heat-{Bath} {Configuration} {Interaction}: {An} {Efficient} {Selected} {Configuration} {Interaction} {Algorithm} {Inspired} by {Heat}-{Bath} {Sampling}},
+	volume = {12},
+	doi = {10.1021/acs.jctc.6b00407},
+	number = {8},
+	journal = jctc,
+	author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
+	year = {2016},
+	pages = {3674--3680},
+}
+
+@article{sharma_semistochastic_2017,
+	title = {Semistochastic {Heat}-{Bath} {Configuration} {Interaction} {Method}: {Selected} {Configuration} {Interaction} with {Semistochastic} {Perturbation} {Theory}},
+	volume = {13},
+	doi = {10.1021/acs.jctc.6b01028},
+	number = {4},
+	journal = jctc,
+	author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
+	month = apr,
+	year = {2017},
+	pages = {1595--1604},
+}
+
+
+@article{huron73_cipsi,
+	title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
+	volume = {58},
+	doi = {10.1063/1.1679199},
+	number = {12},
+	journal = jcp,
+	author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
+	year = {1973},
+	pages = {5745--5759},
+}
diff --git a/docs/make.jl b/docs/make.jl
index fabb6da2..bd75ed8f 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -13,25 +13,38 @@ Changelog.generate(
     repo = "fkfest/ElemCo.jl",
 )
 
+mathengine = MathJax3(Dict(
+    :loader => Dict("load" => ["[tex]/physics"]),
+    :tex => Dict(
+        "inlineMath" => [["\$","\$"], ["\\(","\\)"]],
+        "tags" => "ams",
+        "packages" => ["base", "ams", "autoload", "physics"],
+    ),
+))
+
 makedocs(
   modules = [ElemCo],
   format = Documenter.HTML(
     # Use clean URLs, unless built as a "local" build
     prettyurls = !("local" in ARGS),
     assets = ["assets/favicon.ico"],
+     # Do no check for large pages.
+    size_threshold_ignore = [
+      "trexio_format.md",
+    ],
   ),
   sitename="ElemCo.jl documentation",
   pages = [
     "Home" => "index.md",
     "Manual" => [
       "Running calculations" => "elemco.md",
-      "Options" => "options.md" 
+      "Options" => "options.md"
       ],
     "Internals" => [
       "basisset.md",
       "bohf.md",
       "cc.md",
-      "ccdriver.md",
+      "drivers.md",
       "cctools.md",
       "constants.md",
       "decomptools.md",
@@ -48,20 +61,29 @@ makedocs(
       "elements.md",
       "ecinfos.md",
       "ecmethod.md",
+      "eom.md",
+      "fci.md",
       "fockfactory.md",
       "integrals.md",
+      "laplace.md",
       "mio.md",
       "mnpy.md",
       "msystems.md",
       "orbtools.md",
+      "outputs.md",
       "qmtensors.md",
+      "mtensoroperations.md",
       "tensortools.md",
       "descdict.md",
+      "vecdict.md",
       "utils.md",
+      "bufvec.md",
       "versioninfo.md",
+      "wavefunctions.md",
       "interfaces.md",
       "molpro.md",
-      "molden.md"
+      "molden.md",
+      "trexio_format.md"
     ],
     "release-notes.md", 
   ],
diff --git a/docs/src/basisset.md b/docs/src/basisset.md
index 63388391..71e21acc 100644
--- a/docs/src/basisset.md
+++ b/docs/src/basisset.md
@@ -53,6 +53,25 @@ basis = Dict("ao"=>"cc-pVTZ; o=avdz;
 
 In this case, the basis set for the AO integrals is `cc-pVTZ` for all elements, except for oxygen, which uses `avdz`, and hydrogen, which uses a custom basis set. The Fock density fitting basis set is `vtz-jkfit`, and the fitting basis set for the correlated calculations is `avtz-mpfit`.
 
+Even-tempered diffuse (or steep) functions can automatically be added to the basis set by specifying the desired number of functions in the basis set definition:
+
+```julia
+basis = "vdz+steep+2diffuse"
+```
+
+Here, the basis set `vdz` is augmented with one steep function and two diffuse functions (for each angular momentum).
+The exponents are calculated as follows:
+
+- For the diffuse functions, the exponent is set to $\frac{e_1^2}{e_2}$, where $e_1$
+  is the most diffuse exponent and $e_2$ is the second-most-diffuse exponent in the angular shell.\
+  If there is only one exponent in the list, the new exponent is set to $\frac{e_1}{2.5}$.
+- For the steep functions, the exponent is set to $\frac{e_1^2}{e_2}$, where $e_1$
+  is the steepest exponent and $e_2$ is the second-steepest exponent in the angular shell.\
+  If there is only one exponent in the list, the new exponent is set to $e_1 \times 2.5$.
+
+This works also for explicitly defined basis sets. In this case `+diffuse` or `+steep` can 
+be added after the curly brackets.
+
 ```@docs
 BasisSets
 ```
diff --git a/docs/src/bufvec.md b/docs/src/bufvec.md
new file mode 100644
index 00000000..acba9722
--- /dev/null
+++ b/docs/src/bufvec.md
@@ -0,0 +1,293 @@
+# BufVec - Pre-Allocated Vector
+
+```@meta
+CurrentModule = ElemCo.Utils
+```
+
+## Overview
+
+`BufVec{T,A}` is a type-stable, pre-allocated vector implementation that implements the `AbstractVector` interface. It provides efficient memory management with **fixed capacity** (no auto-growth) and parametrized buffer type for maximum flexibility.
+
+## Key Features
+
+- **Type Stability**: All operations are type-stable, enabling Julia's compiler optimizations
+- **Parametrized Buffer**: Can use any `AbstractVector` as storage (Vector, SubArray, etc.)
+- **Fixed Capacity**: Does NOT auto-grow; errors when capacity exceeded (predictable memory usage)
+- **AbstractVector Interface**: Full compliance with Julia's `AbstractVector` protocol
+- **SIMD Support**: Works with Julia's native `@inbounds` and `@simd` annotations
+- **Memory Efficient**: Separates capacity from length for efficient push operations
+
+## Structure
+
+```julia
+mutable struct BufVec{T,A<:AbstractVector{T}} <: AbstractVector{T}
+    data::A         # Pre-allocated storage buffer (parametrized)
+    length::Int     # Current number of elements
+end
+```
+
+## Construction
+
+The buffer must be pre-allocated before creating a `BufVec`:
+
+```julia
+# Create from a pre-allocated vector
+data = Vector{Float64}(undef, 100)
+buf = BufVec(data)
+
+# Create with initial length
+data = [1.0, 2.0, 3.0, 0.0, 0.0]
+buf = BufVec(data, 3)  # First 3 elements are "in use"
+
+# Works with any AbstractVector
+view_data = @view some_array[1:50]
+buf = BufVec(view_data)
+```
+
+## Basic Operations
+
+### Capacity Management
+
+The buffer has **fixed capacity** set at construction. It will not auto-grow.
+
+```julia
+buf = BufVec(Vector{Int}(undef, 10))
+
+# Query capacity
+cap = capacity(buf)      # Returns 10
+full = is_full(buf)       # Check if at capacity
+empty = isempty(buf)     # Check if empty
+
+# sizehint! is a no-op (provided for compatibility)
+sizehint!(buf, 1000)     # Does nothing - capacity is fixed
+```
+
+**Important**: Attempting to push beyond capacity will throw an `ArgumentError`:
+
+```julia
+buf = BufVec(Vector{Int}(undef, 3))
+push!(buf, 1)
+push!(buf, 2)
+push!(buf, 3)
+push!(buf, 4)  # ERROR: Buffer is full (capacity=3)
+```
+
+You can skip the capacity check using `@inbounds` (unsafe!):
+
+```julia
+@inbounds push!(buf, 4)  # No error, but undefined behavior!
+```
+
+### Adding Elements
+
+```julia
+buf = BufVec(Vector{Int}(undef, 10))
+
+# Add single element
+push!(buf, 42)
+
+# Add multiple elements
+append!(buf, [1, 2, 3, 4])
+
+# Chaining
+push!(push!(buf, 10), 20)
+```
+
+**Note**: Both `push!` and `append!` will error if capacity is exceeded.
+
+### Removing Elements
+
+```julia
+buf = BufVec(Vector{Int}(undef, 10))
+append!(buf, [1, 2, 3])
+
+val = pop!(buf)  # Returns 3, length now 2
+
+empty!(buf)      # Clear all elements (capacity unchanged)
+```
+
+### Resizing
+
+```julia
+buf = BufVec(Vector{Float64}(undef, 10))
+resize!(buf, 5)  # Set length to 5 (must be ≤ capacity)
+
+# Initialize elements
+for i in 1:5
+    buf[i] = Float64(i)
+end
+```
+
+**Note**: `resize!` will error if `n > capacity(buf)`.
+
+## Indexing
+
+`BufVec` supports standard Julia indexing:
+
+```julia
+buf = BufVec(Vector{Int}(undef, 10))
+push!(buf, 42)
+push!(buf, 17)
+
+# Read
+val = buf[1]          # 42
+val = buf[end]        # 17
+
+# Write
+buf[1] = 100
+
+# Bounds checking (skip with @inbounds)
+@inbounds val = buf[1]
+```
+
+## Iteration
+
+`BufVec` implements the full iteration interface:
+
+```julia
+buf = BufVec(Vector{Int}(undef, 10))
+append!(buf, [1, 2, 3, 4, 5])
+
+# Standard iteration
+for val in buf
+    println(val)
+end
+
+# Enumerate
+for (i, val) in enumerate(buf)
+    println("buf[$i] = $val")
+end
+
+# Collect
+vec = collect(buf)  # Convert to Vector
+
+# Map, filter, etc.
+doubled = map(x -> 2x, buf)
+evens = filter(iseven, buf)
+```
+
+## SIMD Support
+
+`BufVec` works naturally with Julia's `@simd` macro:
+
+```julia
+function sum_buffer(buf::BufVec{Float64})
+    s = 0.0
+    @inbounds @simd for i in 1:length(buf)
+        s += buf[i]
+    end
+    return s
+end
+
+buf = BufVec(Vector{Float64}(undef, 1000))
+for i in 1:1000
+    push!(buf, Float64(i))
+end
+
+total = sum_buffer(buf)
+```
+
+## Type Stability
+
+All operations are designed for type stability:
+
+```julia
+using Test
+
+data = Vector{Float64}(undef, 10)
+buf = BufVec(data)
+
+@inferred push!(buf, 1.0)
+@inferred buf[1]
+@inferred length(buf)
+@inferred capacity(buf)
+
+# Type-stable iteration
+function sum_elements(buf::BufVec{Float64})
+    s = 0.0
+    for val in buf
+        s += val
+    end
+    return s
+end
+
+@inferred sum_elements(buf)
+```
+
+## Performance Tips
+
+1. **Pre-allocate with correct capacity**: Since the buffer doesn't auto-grow, allocate enough space upfront
+
+   ```julia
+   # Estimate maximum size
+   max_size = estimate_max_results()
+   data = Vector{Float64}(undef, max_size)
+   buf = BufVec(data)
+   ```
+
+2. **Use @inbounds**: In performance-critical loops where you know bounds are safe
+
+   ```julia
+   @inbounds for i in 1:length(buf)
+       buf[i] = compute_value(i)
+   end
+   ```
+
+3. **Use @simd**: For simple operations on large arrays
+
+   ```julia
+   function process(buf::BufVec{Float64})
+       @inbounds @simd for i in 1:length(buf)
+           buf.data[i] *= 2.0
+       end
+   end
+   ```
+
+4. **Reuse buffers**: Clear and reuse instead of allocating new ones
+
+   ```julia
+   empty!(buf)  # Resets length to 0, capacity unchanged
+   # Reuse buf in next iteration
+   ```
+
+## API Reference
+
+### Constructors
+
+- `BufVec(data::AbstractVector{T})`: Create from pre-allocated buffer with length=0
+- `BufVec(data::AbstractVector{T}, length::Int)`: Create from buffer with initial length
+
+### Capacity
+
+- `capacity(buf)`: Current maximum capacity (fixed)
+- `is_full(buf)`: Check if at capacity
+- `isempty(buf)`: Check if empty
+- `sizehint!(buf, n)`: No-op (provided for compatibility)
+
+### Modification
+
+- `push!(buf, val)`: Add element (errors if full)
+- `append!(buf, iter)`: Add multiple elements (errors if capacity exceeded)
+- `pop!(buf)`: Remove and return last element
+- `empty!(buf)`: Remove all elements (capacity unchanged)
+- `resize!(buf, n)`: Set length to n (must be ≤ capacity)
+
+### Indexing
+
+- `buf[i]`: Get element at index i
+- `buf[i] = val`: Set element at index i
+- `length(buf)`: Number of elements in use
+- `size(buf)`: Tuple with length
+
+### Iteration
+
+- `for val in buf`: Iterate over values
+- `collect(buf)`: Convert to Vector
+- Standard iteration protocol
+
+### Utilities
+
+- `copy(buf)`: Deep copy
+- `copyto!(dest, src)`: Copy contents
+- `Vector(buf)`: Convert to Vector (copies only used elements)
+- `buf1 == buf2`: Equality comparison
diff --git a/docs/src/ccdriver.md b/docs/src/ccdriver.md
deleted file mode 100644
index 9c2778d5..00000000
--- a/docs/src/ccdriver.md
+++ /dev/null
@@ -1,26 +0,0 @@
-# Driver for conventional coupled-cluster methods
-
-```@meta
-CurrentModule = ElemCo.CCDriver
-```
-
-```@docs
-CCDriver
-```
-
-The `CCDriver` module contains the main driver routines for running coupled-cluster calculations.
-
-## Exported functions
- 
-```@autodocs
-Modules = [CCDriver]
-Private = false
-Order = [:function]
-``` 
-
-## Internal functions
-```@autodocs
-Modules = [CCDriver]
-Public = false
-Order = [:function]
-``` 
diff --git a/docs/src/drivers.md b/docs/src/drivers.md
new file mode 100644
index 00000000..9b75e05c
--- /dev/null
+++ b/docs/src/drivers.md
@@ -0,0 +1,28 @@
+# Drivers for various electron-correlation methods
+
+```@meta
+CurrentModule = ElemCo.Drivers
+```
+
+```@docs
+Drivers
+```
+
+The `Drivers` module contains the main driver routines for running coupled-cluster and other
+electron-correlation calculations.
+
+## Exported functions
+
+```@autodocs
+Modules = [Drivers]
+Private = false
+Order = [:function]
+``` 
+
+## Internal functions
+
+```@autodocs
+Modules = [Drivers]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/ecinfos.md b/docs/src/ecinfos.md
index a4d4a5ad..8105e6eb 100644
--- a/docs/src/ecinfos.md
+++ b/docs/src/ecinfos.md
@@ -9,11 +9,13 @@ ECInfos
 ```
 
 ## Main structure
+
 ```@docs
 ECInfo
 ```
 
 ## Exported functions
+
 ```@autodocs
 Modules = [ECInfos]
 Private = false
@@ -22,6 +24,7 @@ Filter = t -> t ∉ [ElemCo.file_exists, ElemCo.add_file!, ElemCo.copy_file!, El
 ```
 
 ## File management
+
 ```@docs
 file_exists
 add_file!
@@ -32,6 +35,7 @@ delete_temporary_files!
 ```
 
 ## Internal functions
+
 ```@autodocs
 Modules = [ECInfos]
 Public = false
@@ -39,10 +43,17 @@ Order = [:function]
 ```
 
 ## Abstract types
+
 ```@meta
 CurrentModule = ElemCo.AbstractEC
 ```
+
 ```@docs
 AbstractEC
 ```
 
+```@autodocs
+Modules = [AbstractEC]
+Private = false
+Order = [:type]
+```
diff --git a/docs/src/elemco.md b/docs/src/elemco.md
index afc2aba0..fe805c5b 100644
--- a/docs/src/elemco.md
+++ b/docs/src/elemco.md
@@ -10,6 +10,63 @@ ElemCo
 
 The `ElemCo` module contains the main macros and functions for running electronic structure calculations. The methods are contained in various submodules and are described in the following sections.
 
+## Setting Options
+
+Options can be set using the [`@set`](@ref) macro. The preferred way to set options is to use **local options** within the calculation macro itself. This ensures that options are applied only to the specific calculation and are automatically restored afterwards.
+
+### Local Options (Recommended)
+
+All calculation macros accept an optional `begin...end` block as the last argument to set options locally:
+
+```julia
+@cc ccsd begin
+  @set wf charge=-1 ms2=1
+  @set cc maxit=100 thr=1.e-12
+end
+```
+
+This is equivalent to:
+
+```julia
+@cc ccsd begin
+  wf(charge=-1, ms2=1)
+  cc(maxit=100, thr=1.e-12)
+end
+```
+
+The options are **automatically restored** to their previous values after the calculation completes, even if an error occurs. This makes it safe and convenient to run multiple calculations with different settings:
+
+```julia
+# Run neutral molecule
+@dfhf
+@cc ccsd
+
+# Run anion with tighter convergence
+@dfhf begin
+  @set wf charge=-1
+end
+@cc ccsd begin
+  @set wf charge=-1
+  @set cc thr=1.e-12
+end
+
+# Options are now back to defaults
+```
+
+### Global Options
+
+Options can also be set globally using the [`@set`](@ref) macro outside of calculation blocks:
+
+```julia
+@set cc maxit=100
+@cc ccsd  # Uses maxit=100
+@cc dcsd  # Also uses maxit=100
+```
+
+Global options persist until explicitly changed or reset with [`@reset`](@ref).
+
+## Reserved Variables
+
 Various macros are defined and exported to simplify running calculations. The macros use several reserved variable names. The following table lists the reserved variable names and their meanings.
 
 ----------------------
diff --git a/docs/src/eom.md b/docs/src/eom.md
new file mode 100644
index 00000000..f2c7094c
--- /dev/null
+++ b/docs/src/eom.md
@@ -0,0 +1,21 @@
+# Excited-state Coupled Cluster methods
+
+```@docs
+ElemCo.EOM
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.EOM]
+Private = false
+Order = [:type, :function, :macro]
+```
+
+## Internal functions
+
+```@autodocs
+Modules = [ElemCo.EOM]
+Public = false
+Order = [:type, :function, :macro]
+```
diff --git a/docs/src/fci.md b/docs/src/fci.md
new file mode 100644
index 00000000..91bb7fce
--- /dev/null
+++ b/docs/src/fci.md
@@ -0,0 +1,67 @@
+# Full/CIPHI CI
+
+```@meta
+CurrentModule = ElemCo.FCI
+```
+
+```@docs
+FCI
+```
+
+## Store and Restart
+
+CIPHI calculations can be stored and restarted using the `wf.store` and `wf.start` options. This is useful for:
+- Continuing a calculation with tighter thresholds
+- Computing PT2 corrections on a pre-converged determinant space
+- Multi-state calculations where states are stored separately
+
+### Storing CIPHI Calculations
+
+```julia
+@ciphi begin
+  @set ciphi epsilon=1e-3 nstates=2
+  @set wf store="my_ciphi.h5"
+end
+```
+
+This stores the final determinants and CI coefficients to TREXIO files. For multi-state calculations, each state is stored in a separate file (e.g., `my_ciphi.h5`, `my_ciphi_state2.h5`).
+
+### Restarting from Stored Determinants
+
+```julia
+@ciphi begin
+  @set ciphi epsilon=5e-4
+  @set wf start="my_ciphi.h5"
+end
+```
+
+The restart loads the stored determinants as the initial space and uses the stored CI coefficients as a warm start for the Davidson solver, significantly accelerating convergence.
+
+### PT2-Only Mode
+
+To compute only the PT2 correction without additional variational iterations:
+
+```julia
+@ciphi begin
+  @set ciphi pt2_only=true
+  @set wf start="my_ciphi.h5"
+end
+```
+
+This is useful when you have a converged determinant space and want to compute or recompute the PT2 correction with different parameters.
+
+## Exported functions
+
+```@autodocs
+Modules = [FCI]
+Private = false
+Order = [:type, :function, :macro]
+```
+
+## Internal functions
+
+```@autodocs
+Modules = [FCI]
+Public = false
+Order = [:type, :function, :macro]
+```
diff --git a/docs/src/index.md b/docs/src/index.md
index d017b800..7a5c69e7 100644
--- a/docs/src/index.md
+++ b/docs/src/index.md
@@ -31,6 +31,9 @@ Now the command `jlm` can be used to start the calculations,
 jlm input.jl
 ```
 
+It is recommended to [activate the precompilation](https://quantumkithub.github.io/TensorOperations.jl/stable/man/precompilation) in the `TensorOperations` module to reduce
+the precompilation time of `ElemCo.jl`.
+
 ## Usage
 
 ### Input file
diff --git a/docs/src/laplace.md b/docs/src/laplace.md
new file mode 100644
index 00000000..aeb866ba
--- /dev/null
+++ b/docs/src/laplace.md
@@ -0,0 +1,21 @@
+# Laplace quadrature
+
+```@docs
+ElemCo.LaplaceQuadrature
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.LaplaceQuadrature]
+Private = false
+Order = [:type, :function, :macro]
+```
+
+## Internal functions
+
+```@autodocs
+Modules = [ElemCo.LaplaceQuadrature]
+Public = false
+Order = [:type, :function, :macro]
+```
diff --git a/docs/src/mtensoroperations.md b/docs/src/mtensoroperations.md
new file mode 100644
index 00000000..7e2e2fd3
--- /dev/null
+++ b/docs/src/mtensoroperations.md
@@ -0,0 +1,23 @@
+# Tensor Operations
+
+```@meta
+CurrentModule = ElemCo.MTensorOperations
+```
+
+```@docs
+MTensorOperations
+```
+
+```@autodocs
+Modules = [MTensorOperations]
+Private = false
+Order = [:macro, :function]
+```
+
+## Internal functions
+
+```@autodocs
+Modules = [MTensorOperations]
+Public = false
+Order = [:macro, :function]
+```
diff --git a/docs/src/options.md b/docs/src/options.md
index a9b6af12..9d1955a4 100644
--- a/docs/src/options.md
+++ b/docs/src/options.md
@@ -4,6 +4,29 @@
 CurrentModule = ElemCo.ECInfos
 ```
 
+Options control the behavior of various calculations in ElemCo.jl. They are organized into categories such as `wf` (wavefunction), `scf` (self-consistent field), `cc` (coupled cluster), etc.
+
+## Setting Options
+
+The **recommended way** to set options is using local options within calculation macros:
+
+```julia
+@cc ccsd begin
+  @set wf charge=-1 ms2=1
+  @set cc maxit=100
+end
+```
+
+This ensures options are automatically restored after the calculation. See the [Calculations](@ref) page for more details.
+
+Options can also be set globally using the [`@set`](@ref ElemCo.@set) macro:
+
+```julia
+@set cc maxit=100 thr=1.e-12
+```
+
+## Options Structure
+
 ```@docs
 Options
 ```
diff --git a/docs/src/tensortools.md b/docs/src/tensortools.md
index b8ccc6df..b713469f 100644
--- a/docs/src/tensortools.md
+++ b/docs/src/tensortools.md
@@ -28,8 +28,6 @@ ints2
 ## Tensor manipulation
 
 ```@docs
-@mtensor
-@mview
 sqrtinvchol
 invchol
 rotate_eigenvectors_to_real
@@ -45,6 +43,7 @@ Filter = t -> t ∉ [ElemCo.save!, ElemCo.load, ElemCo.mmap, ElemCo.newmmap, Ele
 ```
 
 ## Internal functions
+
 ```@autodocs
 Modules = [TensorTools]
 Public = false
diff --git a/docs/src/trexio_format.md b/docs/src/trexio_format.md
new file mode 100644
index 00000000..0abc9506
--- /dev/null
+++ b/docs/src/trexio_format.md
@@ -0,0 +1,41 @@
+# TREXIO Format Support in ElemCo.jl
+
+ElemCo.jl includes support for the TREXIO format, a standardized HDF5-based format for quantum chemistry data exchange. This enables efficient storage and retrieval of orbitals, amplitudes, and other data structures, facilitating interoperability with other quantum chemistry software.
+
+## API Reference
+
+### Standalone TREXIO Module
+
+```@docs
+ElemCo.TREXIO
+```
+
+#### TREXIO Core Types and Functions
+
+```@autodocs
+Modules = [ElemCo.TREXIO]
+Private = false
+Order = [:type, :function, :macro, :constant]
+```
+
+### TrexioInterface Module
+
+```@docs
+ElemCo.TrexioInterface
+```
+
+#### ElemCo Integration Functions
+
+```@autodocs
+Modules = [ElemCo.TrexioInterface]
+Private = false
+Order = [:function, :type, :macro, :constant]
+```
+
+### Internal Functions
+
+```@autodocs
+Modules = [ElemCo.TrexioInterface]
+Public = false
+Order = [:function, :type, :macro, :constant]
+```
diff --git a/docs/src/vecdict.md b/docs/src/vecdict.md
new file mode 100644
index 00000000..0e5f7dec
--- /dev/null
+++ b/docs/src/vecdict.md
@@ -0,0 +1,21 @@
+# Vector-based dictionary
+
+```@docs
+ElemCo.VecDicts
+```
+
+## Exported types and functions
+
+```@autodocs
+Modules = [ElemCo.VecDicts]
+Private = false
+Order = [:type, :macro, :function]
+```
+
+## Internal functions
+
+```@autodocs
+Modules = [ElemCo.VecDicts]
+Public = false
+Order = [:type, :macro, :function]
+```
diff --git a/docs/src/wavefunctions.md b/docs/src/wavefunctions.md
new file mode 100644
index 00000000..3728c539
--- /dev/null
+++ b/docs/src/wavefunctions.md
@@ -0,0 +1,21 @@
+# Wavefunctions
+
+```@docs
+ElemCo.Wavefunctions
+```
+
+## Exported functions and types
+
+```@autodocs
+Modules = [ElemCo.Wavefunctions]
+Private = false
+Order = [:function, :type, :macro, :constant]
+```
+
+## Internal functions and types
+
+```@autodocs
+Modules = [ElemCo.Wavefunctions]
+Public = false
+Order = [:function, :type, :macro, :constant]
+```
diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index dee96202..8e3dbe68 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -21,7 +21,7 @@ for dir in readdir()
       fcidump="FCIDUMP"
       @cc dcsd
       EBOHF = @bohf
-      @transform_ints biorth
+      @transform_ints
       @cc dcsd
     end
   end
diff --git a/examples/dcsd4allxyz.jl b/examples/dcsd4allxyz.jl
index 5ede84a3..ddeb7cf7 100644
--- a/examples/dcsd4allxyz.jl
+++ b/examples/dcsd4allxyz.jl
@@ -23,7 +23,7 @@ for file in readdir()
     geometry = file
     basis = Dict("ao"=>"cc-pVDZ",
             "jkfit"=>"cc-pvtz-jkfit",
-            "mp2fit"=>"cc-pvtz-rifit")
+            "mpfit"=>"cc-pvtz-mpfit")
     @dfhf
     @cc dcsd
   end
diff --git a/examples/gen_avxz-jkfit.jl b/examples/gen_avxz-jkfit.jl
new file mode 100644
index 00000000..e4a6ca13
--- /dev/null
+++ b/examples/gen_avxz-jkfit.jl
@@ -0,0 +1,42 @@
+using ElemCo
+zeta = ["d","t","q","5"]
+for z in zeta
+  Z = uppercase(z)
+  original = "v$(z)z-jkfit"  
+  newfile = "aug-cc-pv$(z)z-jkfit.1.mpro"
+  open(newfile, "w") do io
+    println(io, """
+    !----------------------------------------------------------------------
+    !   Basis set: cc-pV$(Z)Z-JKFIT + even-tempered diffuse (aug-cc-pV$(Z)Z-JKFIT)
+    ! Description: JK Fitting basis for use with aug-cc-pV$(Z)Z
+    !        Role: jkfit
+    !     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+    !----------------------------------------------------------------------
+
+
+    spherical
+    basis={""")
+    ElemCo.output_basis(io, original*"+diffuse")
+    println(io, "}")
+  end
+end
+
+
+  original = "def2-universal-jkfit"  
+  newfile = "aug-def2-universal-jkfit.1.mpro"
+  open(newfile, "w") do io
+    println(io, """
+    !----------------------------------------------------------------------
+    !   Basis set: def2-universal-JKFIT + even-tempered diffuse (aug-def2-universal-JKFIT)
+    ! Description: Coulomb/Exchange fitting auxiliary basis for def2 basis
+    !                    sets
+    !        Role: jkfit
+    !     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+    !----------------------------------------------------------------------
+
+
+    spherical
+    basis={""")
+    ElemCo.output_basis(io, original*"+diffuse")
+    println(io, "}")
+  end
diff --git a/examples/h2o.jl b/examples/h2o.jl
index 0e98e820..d51428fd 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -11,7 +11,7 @@ geometry="bohr
 
 basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
-             "mp2fit"=>"cc-pvdz-rifit")
+             "mpfit"=>"cc-pvdz-mpfit")
 #@opt scf thr=1.e-14 maxit=2
 #@run dfhf
 @dfhf
diff --git a/examples/lih_positron/lih.jl b/examples/lih_positron/lih.jl
index b83688e8..4e774a1b 100644
--- a/examples/lih_positron/lih.jl
+++ b/examples/lih_positron/lih.jl
@@ -10,7 +10,7 @@ geometry="bohr
 #basis="vdz"
 basis = Dict("ao"=>"aug-cc-pVQZ",
              "jkfit"=>"def2-universal-jkfit",
-             "mp2fit"=>"aug-cc-pvqz-rifit")
+             "mpfit"=>"aug-cc-pvqz-rifit")
 @set scf guess=:HCORE
 @set wf npositron=1
 
diff --git a/ext/DmrgExt.jl b/ext/DmrgExt.jl
index 36701d03..16d56501 100644
--- a/ext/DmrgExt.jl
+++ b/ext/DmrgExt.jl
@@ -80,7 +80,7 @@ end
 """
     calc_dmrg(EC::ECInfo)
 
-  Perform DMRG calculation
+  Perform DMRG calculation (extension method).
 """
 function calc_dmrg(EC::ECInfo)
   print_info("DMRG")
diff --git a/lib/TREXIO/Project.toml b/lib/TREXIO/Project.toml
new file mode 100644
index 00000000..501458c5
--- /dev/null
+++ b/lib/TREXIO/Project.toml
@@ -0,0 +1,20 @@
+name = "TREXIO"
+uuid = "c92dd8a5-e6d5-4e1a-a5f2-a7e8b3456789"
+authors = ["TREXIO.jl contributors"]
+version = "0.1.0"
+
+[deps]
+Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
+HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[compat]
+Dates = "1.11.0"
+HDF5 = "0.17"
+julia = "1.9"
+
+[extras]
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[targets]
+test = ["Test"]
\ No newline at end of file
diff --git a/lib/TREXIO/src/TREXIO.jl b/lib/TREXIO/src/TREXIO.jl
new file mode 100644
index 00000000..7f267d49
--- /dev/null
+++ b/lib/TREXIO/src/TREXIO.jl
@@ -0,0 +1,1109 @@
+"""
+TREXIO - A standalone Julia implementation of the TREXIO format
+
+This module provides a standalone implementation of the TREXIO format for quantum chemistry 
+data exchange. It follows the TREXIO specification closely
+and can be used independently of any quantum chemistry package.
+
+TREXIO format specification: https://trex-coe.github.io/trexio/trex.html
+API documentation: https://trex-coe.github.io/trexio/index.html
+Reference: https://arxiv.org/pdf/2302.14793
+
+This implementation supports:
+- HDF5 backend for efficient storage
+- Column-major representation as specified by TREXIO
+- Standard TREXIO data groups: nucleus, basis, mo, electron, ao, ecp, grid, amplitude, rdm, qmc
+- Full TREXIO naming convention: trexio_[has|read|write]_<group>_<attribute>
+- Metadata and versioning
+- Error handling with TREXIO exit codes
+
+The module contains a set of groups/attributes that extend the standard TREXIO format
+to support additional features and data types. A suppressable warning is issued if the corresponding
+has/read/write functions are called, and the doc-strings contain warnings as well.
+"""
+module TREXIO
+
+using HDF5
+using Dates
+
+# exports `trexio_[has|read|write]_<group>_<attribute>` functions
+
+# TREXIO exit codes following the standard
+@enum TrexioExitCode begin
+    TREXIO_FAILURE	            =-1     # Unknown failure
+    TREXIO_SUCCESS	            = 0     # Success
+    TREXIO_INVALID_ARG_1	    = 1	    # Invalid argument 1
+    TREXIO_INVALID_ARG_2	    = 2	    # Invalid argument 2
+    TREXIO_INVALID_ARG_3	    = 3	    # Invalid argument 3
+    TREXIO_INVALID_ARG_4	    = 4	    # Invalid argument 4
+    TREXIO_INVALID_ARG_5	    = 5	    # Invalid argument 5
+    TREXIO_END	                = 6	    # End of file
+    TREXIO_READONLY	            = 7	    # Read-only file
+    TREXIO_ERRNO	            = 8	    # streerror(errno)
+    TREXIO_INVALID_ID	        = 9	    # Invalid ID
+    TREXIO_ALLOCATION_FAILED    = 10	# Allocation failed
+    TREXIO_HAS_NOT	            = 11	# Element absent
+    TREXIO_INVALID_NUM	        = 12	# Invalid (negative or 0) dimension
+    TREXIO_ATTR_ALREADY_EXISTS  = 13	# Attribute already exists
+    TREXIO_DSET_ALREADY_EXISTS	= 14	# Dataset already exists
+    TREXIO_OPEN_ERROR	        = 15	# Error opening file
+    TREXIO_LOCK_ERROR	        = 16	# Error locking file
+    TREXIO_UNLOCK_ERROR	        = 17	# Error unlocking file
+    TREXIO_FILE_ERROR	        = 18	# Invalid file
+    TREXIO_GROUP_READ_ERROR	    = 19	# Error reading group
+    TREXIO_GROUP_WRITE_ERROR	= 20	# Error writing group
+    TREXIO_ELEM_READ_ERROR	    = 21	# Error reading element
+    TREXIO_ELEM_WRITE_ERROR	    = 22	# Error writing element
+    TREXIO_UNSAFE_ARRAY_DIM	    = 23	# Access to memory beyond allocated
+    TREXIO_ATTR_MISSING	        = 24	# Attribute does not exist in the file
+    TREXIO_DSET_MISSING	        = 25	# Dataset does not exist in the file
+    TREXIO_BACK_END_MISSING	    = 26	# Requested back end is disabled
+    TREXIO_INVALID_ARG_6	    = 27	# Invalid argument 6
+    TREXIO_INVALID_ARG_7	    = 28	# Invalid argument 7
+    TREXIO_INVALID_ARG_8	    = 29	# Invalid argument 8
+    TREXIO_INVALID_STR_LEN	    = 30	# Invalid maxstrlen
+    TREXIO_INT_SIZE_OVERFLOW	= 31	# Possible integer overflow
+    TREXIO_SAFE_MODE	        = 32	# Unsafe operation in safe mode
+    TREXIO_INVALID_ELECTRON_NUM	= 33	# Inconsistent number of electrons
+    TREXIO_INVALID_DETERMINANT_NUM	= 34	# Inconsistent number of determinants
+    TREXIO_INVALID_STATE	        = 35	# Inconsistent state of the file
+    TREXIO_VERSION_PARSING_ISSUE	= 36	# Failed to parse package version
+    TREXIO_PHASE_CHANGE	        = 37	# The function succeeded with a change of sign
+    TREXIO_INVALID_MO_INDEX	    = 38	# Invalid MO index
+    TREXIO_INVALID_ARG_9	    = 39	# Invalid argument 9
+    TREXIO_INVALID_ARG_10	    = 40	# Invalid argument 10
+    TREXIO_INVALID_ARG_11	    = 41	# Invalid argument 11
+    TREXIO_INVALID_ARG_12	    = 42	# Invalid argument 12
+    TREXIO_INVALID_ARG_13	    = 43	# Invalid argument 13
+    TREXIO_INVALID_ARG_14	    = 44	# Invalid argument 14
+    TREXIO_CORRUPTION_ATTEMPT	= 45 	# File offset is wrong, corruption risk
+    TREXIO_GROUP_ERROR          = 46    # Error creating or accessing group
+end
+
+export TrexioFile, TrexioExitCode
+export trexio_open, trexio_close
+export trexio_check_read_status, trexio_check_write_status
+
+"""
+    trexio_check_read_status(status::TrexioExitCode, what::String="")
+
+Check TREXIO read status and throw error if not successful.
+`what` is an optional description of the data being read.
+"""
+function trexio_check_read_status(status::TrexioExitCode, what::String="")
+  if status != TREXIO_SUCCESS
+    error("TREXIO error: Failed to read $what from TREXIO with status $(string(status))")
+  end
+end
+
+"""
+    trexio_check_write_status(status::TrexioExitCode, what::String="")
+
+Check TREXIO write status and throw error if not successful.
+`what` is an optional description of the data being written.
+"""
+function trexio_check_write_status(status::TrexioExitCode, what::String="")
+  if status != TREXIO_SUCCESS
+    error("TREXIO error: Failed to write $what to TREXIO with status $(string(status))")
+  end
+end
+
+"""
+    TrexioFile
+
+Structure representing a TREXIO format file following the standard specification.
+Contains the HDF5 file handle and metadata.
+
+# Fields
+- `file::HDF5.File`: HDF5 file handle
+- `filename::String`: Path to the TREXIO file
+- `mode::String`: File access mode ("r", "w", "u")
+"""
+struct TrexioFile
+    file::HDF5.File
+    filename::String
+    mode::String  # "r", "w", "u"
+end
+
+"""
+    trexio_open(file_name::String, mode::String="u", back_end=0) -> TrexioFile
+
+Open a TREXIO file for reading or writing. Creates the metadata group structure
+if opening in write mode. Returns the TrexioFile object or nothing on failure.
+"""
+function trexio_open(file_name::String, mode::String="u", back_end=0)
+    @assert back_end == 0 "TREXIO.jl supports only HDF5 backend (back_end=0)"
+    h5mode = mode == "u" ? "cw" : mode
+    try
+        file = h5open(file_name, h5mode)
+        # Ensure the metadata exists following TREXIO standard
+        if mode in ["w", "u"] && !haskey(file, "metadata")
+            # Write basic metadata for new files
+            _write_basic_metadata(file)
+        end
+        return TrexioFile(file, file_name, mode)
+    catch e
+        throw(TREXIO_OPEN_ERROR)
+    end
+end
+
+"""
+    trexio_close(trexio::TrexioFile) -> TrexioExitCode
+
+Close a TREXIO file and release resources. Returns TREXIO exit code.
+"""
+function trexio_close(trexio::TrexioFile)
+    try
+        close(trexio.file)
+        return TREXIO_SUCCESS
+    catch e
+        return TREXIO_FILE_ERROR
+    end
+end
+
+# Helper function to get or create group
+function _get_or_create_group(trexio::TrexioFile, group_name)
+    if !isopen(trexio.file)
+        return nothing, TREXIO_OPEN_ERROR
+    end
+    
+    # All groups are at root level of HDF5 file
+    if !haskey(trexio.file, group_name)
+        if trexio.mode in ["w", "u"]
+            target_group = create_group(trexio.file, group_name)
+        else
+            return nothing, TREXIO_GROUP_ERROR
+        end
+    else
+        target_group = trexio.file[group_name]
+    end
+    
+    return target_group, TREXIO_SUCCESS
+end
+
+# Helper function to check if an HDF5 attribute exists on a group
+function _has_hdf5_attribute(group::HDF5.Group, attr_name::AbstractString)
+    return haskey(HDF5.attributes(group), String(attr_name))
+end
+
+# Helper function to check if a dataset exists in a group
+function _has_hdf5_dataset(group::HDF5.Group, dset_name::AbstractString)
+    return haskey(group, String(dset_name))
+end
+
+# Helper function to check if attribute/dataset exists (for scalar: attribute, for array: dataset)
+# For sparse arrays, checks for the _values dataset
+function _has_attribute(trexio::TrexioFile, group_name, attr_name; is_scalar=false, is_sparse=false)
+    if !isopen(trexio.file)
+        return false
+    end
+    
+    if !haskey(trexio.file, group_name)
+        return false
+    end
+    
+    target_group = trexio.file[group_name]
+    if is_scalar
+        # Scalar values are stored as HDF5 attributes
+        return _has_hdf5_attribute(target_group, attr_name)
+    elseif is_sparse
+        # Sparse arrays have _values suffix
+        return _has_hdf5_dataset(target_group, attr_name * "_values")
+    else
+        # Array data stored as HDF5 datasets
+        return _has_hdf5_dataset(target_group, attr_name)
+    end
+end
+
+# Helper function to write basic metadata for new TREXIO files
+function _write_basic_metadata(trexio_file::HDF5.File)
+    # Create metadata group at root level
+    if !haskey(trexio_file, "metadata")
+        metadata_group = create_group(trexio_file, "metadata")
+    else
+        metadata_group = trexio_file["metadata"]
+    end
+    
+    # Write unsafe flag in metadata following TREXIO specification
+    # TREXIO stores scalar numerical values as HDF5 attributes, not datasets
+    if _has_hdf5_attribute(metadata_group, "unsafe")
+        delete_attribute(metadata_group, "unsafe")
+    end
+    HDF5.write_attribute(metadata_group, "unsafe", Int64(1))
+end
+
+# ============================================================================
+# Sparse Array Support (TREXIO format uses _indices/_values datasets)
+# ============================================================================
+
+"""
+    _write_sparse_array(group, name, indices, values; compress_indices=false, size_max=0)
+
+Write sparse array data in TREXIO format with separate _indices and _values datasets.
+Values are stored as Float64.
+
+If `compress_indices=true` and `size_max > 0`, indices are stored using the smallest
+integer type that fits (matching official TREXIO behavior):
+- size_max < 255: UInt8
+- size_max < 65535: UInt16  
+- otherwise: Int32
+
+By default, indices are stored as Int32 for simplicity.
+"""
+function _write_sparse_array(group::HDF5.Group, name::String, indices::AbstractArray{<:Integer}, values::AbstractVector{Float64};
+                             compress_indices::Bool=false, size_max::Int=0)
+    indices_name = name * "_indices"
+    values_name = name * "_values"
+    
+    # Delete existing if present
+    if haskey(group, indices_name)
+        delete_object(group, indices_name)
+    end
+    if haskey(group, values_name)
+        delete_object(group, values_name)
+    end
+    
+    # Convert indices - optionally compress based on size_max (official TREXIO behavior)
+    if compress_indices && size_max > 0
+        if size_max < 255
+            indices_typed = convert(Array{UInt8}, indices)
+        elseif size_max < 65535
+            indices_typed = convert(Array{UInt16}, indices)
+        else
+            indices_typed = convert(Array{Int32}, indices)
+        end
+    else
+        # Default: store as Int32 (always works, simpler)
+        indices_typed = convert(Array{Int32}, indices)
+    end
+    
+    # Flatten indices for storage
+    indices_flat = vec(indices_typed)
+    
+    # Write as datasets
+    group[indices_name] = indices_flat
+    group[values_name] = values
+end
+
+"""
+    _read_sparse_array(group, name, rank) -> (indices, values)
+
+Read sparse array data from TREXIO format with _indices and _values datasets.
+Returns indices as Int32 array and values as Float64 vector.
+
+Note: Official TREXIO may compress indices as UInt8 or UInt16 depending on
+the maximum index value. This function handles all cases and converts to Int32.
+"""
+function _read_sparse_array(group::HDF5.Group, name::String, rank::Int)
+    indices_name = name * "_indices"
+    values_name = name * "_values"
+    
+    if !haskey(group, values_name)
+        return zeros(Int32, rank, 0), zeros(Float64, 0)
+    end
+    
+    values = read(group[values_name])::Vector{Float64}
+    
+    # Read indices - official TREXIO may use UInt8, UInt16, or Int32 compression
+    # We read as the stored type and convert to Int32
+    indices_dset = group[indices_name]
+    indices_raw = read(indices_dset)
+    
+    # Convert to Int32 regardless of storage type (handles UInt8, UInt16, Int32)
+    indices_flat = convert(Vector{Int32}, vec(indices_raw))
+    
+    # Reshape indices: stored as flat array, reshape to (rank, n_elements)
+    n_elements = length(values)
+    if n_elements > 0
+        indices = reshape(indices_flat, (rank, n_elements))
+    else
+        indices = zeros(Int32, rank, 0)
+    end
+    
+    return indices, values
+end
+
+"""
+    _has_sparse_array(group, name) -> Bool
+
+Check if sparse array exists (checks for _values dataset).
+"""
+function _has_sparse_array(group::HDF5.Group, name::String)
+    return haskey(group, name * "_values")
+end
+
+# ============================================================================
+# Generated TREXIO Functions System
+# ============================================================================
+
+"""
+    TrexioField
+
+Structure defining a TREXIO field with its properties for automatic function generation.
+
+# Fields
+- `group::String`: TREXIO group name (e.g., "nucleus", "mo", "basis")
+- `attribute::String`: TREXIO attribute name within the group
+- `type::DataType`: Julia data type (Int64, Float64, String)
+- `dimensions::Vector{String}`: Data dimensionality (=0: scalar, =1: vector, etc); 
+   each element is a string describing the size of the corresponding dimension (column-major)
+- `description::String`: Human-readable description for documentation
+- `sparse::Bool`: Indicates whether the field is a sparse array (key-arg, default: false)
+- `violator::Bool`: Indicates whether the field violates the TREXIO standard (key-arg, default: false)
+"""
+struct TrexioField
+    group::String
+    attribute::String
+    type::DataType
+    dimensions::Vector{String}  # e.g., ["3", "nucleus.num"]
+    description::String
+    sparse::Bool
+    violator::Bool
+    function TrexioField(group, attribute, type, dimensions, description; sparse=false, violator=false)
+        new(group, attribute, type, dimensions, description, sparse, violator)
+    end
+end
+
+# Define all TREXIO fields according to https://trex-coe.github.io/trexio/trex.html
+
+const SCALAR = String[]
+
+# Metadata fields (stored in metadata group at root level)
+const TREXIO_METADATA_FIELDS = [
+    TrexioField("metadata", "code_num", Int, SCALAR, "number of codes used to produce the file"),
+    TrexioField("metadata", "code", String, ["metadata.code_num"], "names of the codes used"),
+    TrexioField("metadata", "author_num", Int, SCALAR, "number of authors of the file"),
+    TrexioField("metadata", "author", String, ["metadata.author_num"], "names of the authors of the file"),
+    TrexioField("metadata", "package_version", String, SCALAR, "TREXIO version used to produce the file"),
+    TrexioField("metadata", "description", String, SCALAR, "text describing the content of file"),
+    TrexioField("metadata", "unsafe", Int, SCALAR, "indicates whether the file has been previously opened with 'u' mode; 1: true, 0: false"),
+]
+
+# 2. System fields
+## 2.1 Nucleus (nucleus group)
+const TREXIO_NUCLEUS_FIELDS = [
+    TrexioField("nucleus", "num", Int, SCALAR, "number of nuclei"),
+    TrexioField("nucleus", "charge", Float64, ["nucleus.num"], "charges of the nuclei"),
+    TrexioField("nucleus", "coord", Float64, ["3", "nucleus.num"], "coordinates of the atoms"),
+    TrexioField("nucleus", "label", String, ["nucleus.num"], "atom labels"),
+    TrexioField("nucleus", "point_group", String, SCALAR, "symmetry point group"),
+    TrexioField("nucleus", "repulsion", Float64, SCALAR, "nuclear repulsion energy"),
+]
+
+## 2.2 Cell (cell group)
+const TREXIO_CELL_FIELDS = [
+    TrexioField("cell", "a", Float64, ["3"], "first real space lattice vector"),
+    TrexioField("cell", "b", Float64, ["3"], "second real space lattice vector"),
+    TrexioField("cell", "c", Float64, ["3"], "third real space lattice vector"),
+    TrexioField("cell", "g_a", Float64, ["3"], "first reciprocal space lattice vector"),
+    TrexioField("cell", "g_b", Float64, ["3"], "second reciprocal space lattice vector"),
+    TrexioField("cell", "g_c", Float64, ["3"], "third reciprocal space lattice vector"),
+    TrexioField("cell", "two_pi", Int, SCALAR, "0 or 1; if two_pi=1, 2π is included in the reciprocal vectors"),
+]
+
+## 2.3 Periodic boundary calculations (pbc group)
+const TREXIO_PBC_FIELDS = [
+    TrexioField("pbc", "periodic", Int, SCALAR, "1: true or 0: false"),
+    TrexioField("pbc", "k_point_num", Int, SCALAR, "number of k-points"),
+    TrexioField("pbc", "k_point", Float64, ["3", "pbc.k_point_num"], "k-point sampling"),
+    TrexioField("pbc", "k_point_weight", Float64, ["pbc.k_point_num"], "k-point weights"),
+    TrexioField("pbc", "madelung", Float64, SCALAR, "Madelung correction of the Ewald probe charge method"),
+]
+
+## 2.4 Electron (electron group)
+const TREXIO_ELECTRON_FIELDS = [
+    TrexioField("electron", "num", Int, SCALAR, "number of electrons"),
+    TrexioField("electron", "up_num", Int, SCALAR, "number of spin-up electrons"),
+    TrexioField("electron", "dn_num", Int, SCALAR, "number of spin-down electrons"),
+]
+
+## 2.5 Ground or excited states (state group)
+const TREXIO_STATE_FIELDS = [
+    TrexioField("state", "num", Int, SCALAR, "number of states (including the ground state)"),
+    TrexioField("state", "id", Int, SCALAR, "index of the current state (0 is ground state)"),
+    TrexioField("state", "energy", Float64, SCALAR, "energy of the current state"),
+    TrexioField("state", "current_label", String, SCALAR, "label of the current state"),
+    TrexioField("state", "label", String, ["state.num"], "labels of all states"),
+    TrexioField("state", "file_name", String, ["state.num"], "names of the TREXIO files linked to the current one (i.e. containing data for other states)"),
+]
+
+## 3.1 Basis set (basis group)
+const TREXIO_BASIS_FIELDS = [
+    TrexioField("basis", "type", String, SCALAR, "type of basis set: \"Gaussian\", \"Slater\", \"Numerical\" or \"PW\" for plane waves"),
+    TrexioField("basis", "prim_num", Int, SCALAR, "total number of primitives"),
+    TrexioField("basis", "shell_num", Int, SCALAR, "total number of shells"),
+    TrexioField("basis", "nao_grid_num", Int, SCALAR, "total number of grid points for numerical orbitals"),
+    TrexioField("basis", "interp_coeff_cnt", Int, SCALAR, "number of coefficients for the numerical orbital interpolator"),
+    TrexioField("basis", "nucleus_index", Int, ["basis.shell_num"], "one-to-one correspondence between shells and atomic indices"),
+    TrexioField("basis", "shell_ang_mom", Int, ["basis.shell_num"], "one-to-one correspondence between shells and angular momenta"),
+    TrexioField("basis", "shell_factor", Float64, ["basis.shell_num"], "normalization factor for each shell (N_s)"),
+    TrexioField("basis", "r_power", Int, ["basis.shell_num"], "power to which r is raised (N_s)"),
+    TrexioField("basis", "nao_grid_start", Int, ["basis.shell_num"], "index of the first data point for a given numerical orbital"),
+    TrexioField("basis", "nao_grid_size", Int, ["basis.shell_num"], "number of data points per numerical orbital"),
+    TrexioField("basis", "shell_index", Int, ["basis.prim_num"], "one-to-one correspondence between primitives and shell index"),
+    TrexioField("basis", "exponent", Float64, ["basis.prim_num"], "exponents of the primitives (\\gamma_ks)"),
+    TrexioField("basis", "exponent_im", Float64, ["basis.prim_num"], "imaginary part of the exponents of the primitives (\\gamma_ks)"),
+    TrexioField("basis", "coefficient", Float64, ["basis.prim_num"], "coefficients of the primitives (a_ks)"),
+    TrexioField("basis", "coefficient_im", Float64, ["basis.prim_num"], "imaginary part of the coefficients of the primitives (a_ks)"),
+    TrexioField("basis", "oscillation_arg", Float64, ["basis.prim_num"], "additional argument to have oscillating orbitals (\\beta_ks)"),
+    TrexioField("basis", "oscillation_kind", String, SCALAR, "kind of oscillating function: \"Cos1\" or \"Cos2\""),
+    TrexioField("basis", "prim_factor", Float64, ["basis.prim_num"], "normalization coefficients for the primitives (f_ks)"),
+    TrexioField("basis", "e_cut", Float64, SCALAR, "energy cut-off for plane-wave calculations"),
+    TrexioField("basis", "nao_grid_radius", Float64, ["basis.nao_grid_num"], "radii of grid points for numerical orbitals"),
+    TrexioField("basis", "nao_grid_phi", Float64, ["basis.nao_grid_num"], "wave function values for numerical orbitals"),
+    TrexioField("basis", "nao_grid_grad", Float64, ["basis.nao_grid_num"], "radial gradient of numerical orbitals"),
+    TrexioField("basis", "nao_grid_lap", Float64, ["basis.nao_grid_num"], "Laplacian of numerical orbitals"),
+    TrexioField("basis", "interpolator_kind", String, SCALAR, "Kind of spline, e.g. \"Polynomial\""),
+    TrexioField("basis", "interpolator_phi", Float64, ["basis.interp_coeff_cnt", "basis.nao_grid_num"], "coefficients for numerical orbital interpolation function"),
+    TrexioField("basis", "interpolator_grad", Float64, ["basis.interp_coeff_cnt", "basis.nao_grid_num"], "coefficients for numerical orbital gradient interpolation function"),
+    TrexioField("basis", "interpolator_lap", Float64, ["basis.interp_coeff_cnt", "basis.nao_grid_num"], "coefficients for numerical orbital laplacian interpolation function"),
+    # non-standard fields
+    TrexioField("basis", "name", String, SCALAR, "name of the basis set", violator=true),
+]
+
+## 3.2 Effective core potentials (ecp group)
+const TREXIO_ECP_FIELDS = [
+    TrexioField("ecp", "max_ang_mom_plus_1", Int, ["nucleus.num"], "l_max+1, one higher than the max angular momentum in the removed core orbitals"),
+    TrexioField("ecp", "z_core", Int, ["nucleus.num"], "number of core electrons to remove per atom"),
+    TrexioField("ecp", "num", Int, SCALAR, "total number of ECP functions for all atoms and all values of l"),
+    TrexioField("ecp", "ang_mom", Int, ["ecp.num"], "one-to-one correspondence between ECP items and the angular momentum l"),
+    TrexioField("ecp", "nucleus_index", Int, ["ecp.num"], "one-to-one correspondence between ECP items and the atom index"),
+    TrexioField("ecp", "exponent", Float64, ["ecp.num"], "all ECP exponents α_A_ql"),
+    TrexioField("ecp", "coefficient", Float64, ["ecp.num"], "all ECP coefficients β_A_ql"),
+    TrexioField("ecp", "power", Int, ["ecp.num"], "all ECP powers n_A_ql"),
+]
+
+## 3.3 Numerical integration grid (grid group)
+const TREXIO_GRID_FIELDS = [
+    TrexioField("grid", "description", String, SCALAR, "details about the used quadratures can go here"),
+    TrexioField("grid", "rad_precision", Float64, SCALAR, "radial precision parameter (not used in some schemes like Krack-Köster)"),
+    TrexioField("grid", "num", Int, SCALAR, "number of grid points"),
+    TrexioField("grid", "max_ang_num", Int, SCALAR, "maximum number of angular grid points (for pruning)"),
+    TrexioField("grid", "min_ang_num", Int, SCALAR, "minimum number of angular grid points (for pruning)"),
+    TrexioField("grid", "coord", Float64, ["grid.num"], "discretized coordinate space"),
+    TrexioField("grid", "weight", Float64, ["grid.num"], "grid weights according to a given partitioning (e.g. Becke)"),
+    TrexioField("grid", "ang_num", Int, SCALAR, "number of angular integration points (if used)"),
+    TrexioField("grid", "ang_coord", Float64, ["grid.ang_num"], "discretized angular space (if used)"),
+    TrexioField("grid", "ang_weight", Float64, ["grid.ang_num"], "angular grid weights (if used)"),
+    TrexioField("grid", "rad_num", Int, SCALAR, "number of radial integration points (if used)"),
+    TrexioField("grid", "rad_coord", Float64, ["grid.rad_num"], "discretized radial space (if used)"),
+    TrexioField("grid", "rad_weight", Float64, ["grid.rad_num"], "radial grid weights (if used)"),
+]
+
+# 4. Orbitals
+## 4.1 Atomic orbitals (ao group)
+const TREXIO_AO_FIELDS = [
+    TrexioField("ao", "cartesian", Int, SCALAR, "1: true, 0: false"),
+    TrexioField("ao", "num", Int, SCALAR, "total number of atomic orbitals"),
+    TrexioField("ao", "shell", Int, ["ao.num"], "basis set shell for each AO"),
+    TrexioField("ao", "normalization", Float64, ["ao.num"], "normalization factor N'_i"),
+]
+
+## 4.1.1 One-electron integrals (ao_1e_int group)
+const TREXIO_AO_1E_INT_FIELDS = [
+    TrexioField("ao_1e_int", "overlap", Float64, ["ao.num", "ao.num"], "overlap integrals ⟨p|q⟩"),
+    TrexioField("ao_1e_int", "kinetic", Float64, ["ao.num", "ao.num"], "kinetic energy integrals ⟨p|T|q⟩"),
+    TrexioField("ao_1e_int", "potential_n_e", Float64, ["ao.num", "ao.num"], "electron-nucleus potential integrals ⟨p|V_ne|q⟩"),
+    TrexioField("ao_1e_int", "ecp", Float64, ["ao.num", "ao.num"], "effective core potential integrals ⟨p|V_ECP|q⟩"),
+    TrexioField("ao_1e_int", "core_hamiltonian", Float64, ["ao.num", "ao.num"], "core Hamiltonian integrals ⟨p|h|q⟩"),
+    TrexioField("ao_1e_int", "dipole_x", Float64, ["ao.num", "ao.num"], "dipole x component integrals ⟨p|μ_x|q⟩"),
+    TrexioField("ao_1e_int", "dipole_y", Float64, ["ao.num", "ao.num"], "dipole y component integrals ⟨p|μ_y|q⟩"),
+    TrexioField("ao_1e_int", "dipole_z", Float64, ["ao.num", "ao.num"], "dipole z component integrals ⟨p|μ_z|q⟩"),
+    TrexioField("ao_1e_int", "overlap_im", Float64, ["ao.num", "ao.num"], "overlap integrals ⟨p|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "kinetic_im", Float64, ["ao.num", "ao.num"], "kinetic energy integrals ⟨p|T|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "potential_n_e_im", Float64, ["ao.num", "ao.num"], "electron-nucleus potential integrals ⟨p|V_ne|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "ecp_im", Float64, ["ao.num", "ao.num"], "effective core potential integrals ⟨p|V_ECP|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "core_hamiltonian_im", Float64, ["ao.num", "ao.num"], "core Hamiltonian integrals ⟨p|h|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "dipole_x_im", Float64, ["ao.num", "ao.num"], "dipole x component integrals ⟨p|μ_x|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "dipole_y_im", Float64, ["ao.num", "ao.num"], "dipole y component integrals ⟨p|μ_y|q⟩ (imaginary part)"),
+    TrexioField("ao_1e_int", "dipole_z_im", Float64, ["ao.num", "ao.num"], "dipole z component integrals ⟨p|μ_z|q⟩ (imaginary part)"),
+]
+
+## 4.1.2 Two-electron integrals (ao_2e_int group)
+const TREXIO_AO_2E_INT_FIELDS = [
+    TrexioField("ao_2e_int", "eri", Float64, ["ao.num", "ao.num", "ao.num", "ao.num"], "electron repulsion integrals ⟨pq|rs⟩", sparse=true),
+    TrexioField("ao_2e_int", "eri_lr", Float64, ["ao.num", "ao.num", "ao.num", "ao.num"], "long-range electron repulsion integrals", sparse=true),
+    TrexioField("ao_2e_int", "eri_cholesky_num", Int, SCALAR, "number of Cholesky vectors for ERI"),
+    TrexioField("ao_2e_int", "eri_cholesky", Float64, ["ao.num", "ao.num", "ao_2e_int.eri_cholesky_num"], "Cholesky decomposition of the ERI", sparse=true),
+    TrexioField("ao_2e_int", "eri_lr_cholesky_num", Int, SCALAR, "number of Cholesky vectors for long range ERI"),
+    TrexioField("ao_2e_int", "eri_lr_cholesky", Float64, ["ao.num", "ao.num", "ao_2e_int.eri_lr_cholesky_num"], "Cholesky decomposition of the long range ERI", sparse=true),
+]
+
+## 4.2 Molecular orbitals (mo group)
+const TREXIO_MO_FIELDS = [
+    TrexioField("mo", "type", String, SCALAR, "free text to identify the set of MOs (HF, Natural, Local, CASSCF, etc)"),
+    TrexioField("mo", "num", Int, SCALAR, "number of MOs"),
+    TrexioField("mo", "coefficient", Float64, ["ao.num", "mo.num"], "MO coefficients"),
+    TrexioField("mo", "coefficient_im", Float64, ["ao.num", "mo.num"], "MO coefficients (imaginary part)"),
+    TrexioField("mo", "class", String, ["mo.num"], "choose among: Core, Inactive, Active, Virtual, Deleted"),
+    TrexioField("mo", "symmetry", String, ["mo.num"], "symmetry in the point group"),
+    TrexioField("mo", "occupation", Float64, ["mo.num"], "occupation number"),
+    TrexioField("mo", "energy", Float64, ["mo.num"], "for canonical MOs, corresponding eigenvalue"),
+    TrexioField("mo", "spin", Int, ["mo.num"], "for UHF wave functions, 0 is ↑ and 1 is ↓"),
+    TrexioField("mo", "k_point", Int, ["mo.num"], "for periodic calculations, the k point to which each MO belongs"),
+]
+
+## 4.2a Positron orbitals (po group) - non-standard, violator
+const TREXIO_PO_FIELDS = [
+    TrexioField("po", "type", String, SCALAR, "free text to identify the set of POs (HF, Natural, Local, CASSCF, etc)", violator=true),
+    TrexioField("po", "num", Int, SCALAR, "number of POs", violator=true),
+    TrexioField("po", "coefficient", Float64, ["ao.num", "po.num"], "PO coefficients", violator=true),
+    TrexioField("po", "coefficient_im", Float64, ["ao.num", "po.num"], "PO coefficients (imaginary part)", violator=true),
+    TrexioField("po", "class", String, ["po.num"], "choose among: Core, Inactive, Active, Virtual, Deleted", violator=true),
+    TrexioField("po", "symmetry", String, ["po.num"], "symmetry in the point group", violator=true),
+    TrexioField("po", "occupation", Float64, ["po.num"], "occupation number", violator=true),
+    TrexioField("po", "energy", Float64, ["po.num"], "for canonical POs, corresponding eigenvalue", violator=true),
+    TrexioField("po", "spin", Int, ["po.num"], "for UHF wave functions, 0 is ↑ and 1 is ↓", violator=true),
+    TrexioField("po", "k_point", Int, ["po.num"], "for periodic calculations, the k point to which each PO belongs", violator=true),
+]
+
+## 4.2.1 One-electron integrals (mo_1e_int group)
+const TREXIO_MO_1E_INT_FIELDS = [
+    TrexioField("mo_1e_int", "overlap", Float64, ["mo.num", "mo.num"], "overlap integrals ⟨p|q⟩"),
+    TrexioField("mo_1e_int", "kinetic", Float64, ["mo.num", "mo.num"], "kinetic energy integrals ⟨p|T|q⟩"),
+    TrexioField("mo_1e_int", "potential_n_e", Float64, ["mo.num", "mo.num"], "electron-nucleus potential integrals ⟨p|V_ne|q⟩"),
+    TrexioField("mo_1e_int", "ecp", Float64, ["mo.num", "mo.num"], "effective core potential integrals ⟨p|V_ECP|q⟩"),
+    TrexioField("mo_1e_int", "core_hamiltonian", Float64, ["mo.num", "mo.num"], "core Hamiltonian integrals ⟨p|h|q⟩"),
+    TrexioField("mo_1e_int", "dipole_x", Float64, ["mo.num", "mo.num"], "dipole x component integrals ⟨p|μ_x|q⟩"),
+    TrexioField("mo_1e_int", "dipole_y", Float64, ["mo.num", "mo.num"], "dipole y component integrals ⟨p|μ_y|q⟩"),
+    TrexioField("mo_1e_int", "dipole_z", Float64, ["mo.num", "mo.num"], "dipole z component integrals ⟨p|μ_z|q⟩"),
+    TrexioField("mo_1e_int", "overlap_im", Float64, ["mo.num", "mo.num"], "overlap integrals ⟨p|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "kinetic_im", Float64, ["mo.num", "mo.num"], "kinetic energy integrals ⟨p|T|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "potential_n_e_im", Float64, ["mo.num", "mo.num"], "electron-nucleus potential integrals ⟨p|V_ne|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "ecp_im", Float64, ["mo.num", "mo.num"], "effective core potential integrals ⟨p|V_ECP|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "core_hamiltonian_im", Float64, ["mo.num", "mo.num"], "core Hamiltonian integrals ⟨p|h|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "dipole_x_im", Float64, ["mo.num", "mo.num"], "dipole x component integrals ⟨p|μ_x|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "dipole_y_im", Float64, ["mo.num", "mo.num"], "dipole y component integrals ⟨p|μ_y|q⟩ (imaginary part)"),
+    TrexioField("mo_1e_int", "dipole_z_im", Float64, ["mo.num", "mo.num"], "dipole z component integrals ⟨p|μ_z|q⟩ (imaginary part)"),
+]
+
+## 4.2.2 Two-electron integrals (mo_2e_int group)
+const TREXIO_MO_2E_INT_FIELDS = [
+    TrexioField("mo_2e_int", "eri", Float64, ["mo.num", "mo.num", "mo.num", "mo.num"], "electron repulsion integrals ⟨pq|rs⟩", sparse=true),
+    TrexioField("mo_2e_int", "eri_lr", Float64, ["mo.num", "mo.num", "mo.num", "mo.num"], "long-range electron repulsion integrals", sparse=true),
+    TrexioField("mo_2e_int", "eri_cholesky_num", Int, SCALAR, "number of Cholesky vectors for ERI"),
+    TrexioField("mo_2e_int", "eri_cholesky", Float64, ["mo.num", "mo.num", "mo_2e_int.eri_cholesky_num"], "Cholesky decomposition of the ERI", sparse=true),
+    TrexioField("mo_2e_int", "eri_lr_cholesky_num", Int, SCALAR, "number of Cholesky vectors for long range ERI"),
+    TrexioField("mo_2e_int", "eri_lr_cholesky", Float64, ["mo.num", "mo.num", "mo_2e_int.eri_lr_cholesky_num"], "Cholesky decomposition of the long range ERI", sparse=true),
+]
+
+# 5. Multi-determinant information
+## 5.1 Slater determinants (determinant group)
+const TREXIO_DETERMINANT_FIELDS = [
+    TrexioField("determinant", "num", Int, SCALAR, "number of determinants"),
+    TrexioField("determinant", "list", Int, ["determinant.num"], "list of determinants as integer bit fields"),
+    TrexioField("determinant", "coefficient", Float64, ["determinant.num"], "coefficients of the determinants from the CI expansion"),
+    # Extended fields for separate alpha/beta storage with flexible n_int
+    TrexioField("determinant", "n_int", Int, SCALAR, "number of 64-bit integers per spin pattern (ceil(mo.num/64))", violator=true),
+    TrexioField("determinant", "alpha", Int, ["determinant.n_int", "determinant.num"], "alpha spin orbital patterns as 64-bit integer bit fields", violator=true),
+    TrexioField("determinant", "beta", Int, ["determinant.n_int", "determinant.num"], "beta spin orbital patterns as 64-bit integer bit fields", violator=true),
+]
+
+## 5.2 Configuration state functions (csf group)
+const TREXIO_CSF_FIELDS = [
+    TrexioField("csf", "num", Int, SCALAR, "number of CSFs"),
+    TrexioField("csf", "coefficient", Float64, ["csf.num"], "coefficients of the CSF expansion"),
+    TrexioField("csf", "det_coefficient", Float64, ["determinant.num", "csf.num"], "projection on the determinant basis", sparse=true),
+]
+
+## 5.3 Amplitudes (amplitude group)
+const TREXIO_AMPLITUDE_FIELDS = [
+    TrexioField("amplitude", "single", Float64, fill("mo.num", 2), "single excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "single_exp", Float64, fill("mo.num", 2), "exponentialized single excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "double", Float64, fill("mo.num", 4), "double excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "double_exp", Float64, fill("mo.num", 4), "exponentialized double excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "triple", Float64, fill("mo.num", 6), "triple excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "triple_exp", Float64, fill("mo.num", 6), "exponentialized triple excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "quadruple", Float64, fill("mo.num", 8), "quadruple excitation amplitudes", sparse=true),
+    TrexioField("amplitude", "quadruple_exp", Float64, fill("mo.num", 8), "exponentialized quadruple excitation amplitudes", sparse=true),
+    # non-standard fields
+    TrexioField("amplitude", "single_dense", Float64, ["v", "o"], "single excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "double_dense", Float64, ["v", "v", "o(o+1)/2"], "double excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "single_up_dense", Float64, ["v", "o"], "↑-spin component of the single excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "single_dn_dense", Float64, ["V", "O"], "↓-spin component of the single excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "double_upup_dense", Float64, ["v(v-1)/2", "o(o-1)/2"], "↑↑-spin component of the double excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "double_dndn_dense", Float64, ["V(V-1)/2", "O(O-1)/2"], "↓↓-spin component of the double excitation amplitudes (dense)", violator=true),
+    TrexioField("amplitude", "double_updn_dense", Float64, ["v", "V", "o", "O"], "↑↓-spin component of the double excitation amplitudes (dense)", violator=true),
+]
+
+## 5.4 Reduced density matrices (rdm group)
+const TREXIO_RDM_FIELDS = [
+    TrexioField("rdm", "1e", Float64, fill("mo.num", 2), "one body density matrix"),
+    TrexioField("rdm", "1e_up", Float64, fill("mo.num", 2), "↑-spin component of the one body density matrix"),
+    TrexioField("rdm", "1e_dn", Float64, fill("mo.num", 2), "↓-spin component of the one body density matrix"),
+    TrexioField("rdm", "1e_transition", Float64, ["mo.num", "mo.num", "state.num", "state.num"], "one-particle transition density matrices"),
+    TrexioField("rdm", "2e", Float64, fill("mo.num", 4), "two-body reduced density matrix (spin trace)", sparse=true),
+    TrexioField("rdm", "2e_upup", Float64, fill("mo.num", 4), "↑↑ component of the two-body reduced density matrix", sparse=true),
+    TrexioField("rdm", "2e_dndn", Float64, fill("mo.num", 4), "↓↓ component of the two-body reduced density matrix", sparse=true),
+    TrexioField("rdm", "2e_updn", Float64, fill("mo.num", 4), "↑↓ component of the two-body reduced density matrix", sparse=true),
+    TrexioField("rdm", "2e_transition", Float64, vcat(fill("mo.num", 4), fill("state.num", 2)), "two-particle transition density matrices", sparse=true),
+    TrexioField("rdm", "2e_cholesky_num", Int, SCALAR, "number of Cholesky vectors"),
+    TrexioField("rdm", "2e_cholesky", Float64, ["mo.num", "mo.num", "rdm.2e_cholesky_num"], "Cholesky decomposition of the two-body RDM (spin trace)", sparse=true),
+    TrexioField("rdm", "2e_upup_cholesky_num", Int, SCALAR, "number of Cholesky vectors"),
+    TrexioField("rdm", "2e_upup_cholesky", Float64, ["mo.num", "mo.num", "rdm.2e_upup_cholesky_num"], "Cholesky decomposition of the two-body RDM (↑↑)", sparse=true),
+    TrexioField("rdm", "2e_dndn_cholesky_num", Int, SCALAR, "number of Cholesky vectors"),
+    TrexioField("rdm", "2e_dndn_cholesky", Float64, ["mo.num", "mo.num", "rdm.2e_dndn_cholesky_num"], "Cholesky decomposition of the two-body RDM (↓↓)", sparse=true),
+    TrexioField("rdm", "2e_updn_cholesky_num", Int, SCALAR, "number of Cholesky vectors"),
+    TrexioField("rdm", "2e_updn_cholesky", Float64, ["mo.num", "mo.num", "rdm.2e_updn_cholesky_num"], "Cholesky decomposition of the two-body RDM (↑↓)", sparse=true),
+]
+
+# 6. Correlation factors
+## 6.1 Jastrow factor (jastrow group)
+const TREXIO_JASTROW_FIELDS = [
+    TrexioField("jastrow", "type", String, SCALAR, "type of Jastrow factor: CHAMP or Mu"),
+    TrexioField("jastrow", "en_num", Int, SCALAR, "number of Electron-nucleus parameters"),
+    TrexioField("jastrow", "ee_num", Int, SCALAR, "number of Electron-electron parameters"),
+    TrexioField("jastrow", "een_num", Int, SCALAR, "number of Electron-electron-nucleus parameters"),
+    TrexioField("jastrow", "en", Float64, ["jastrow.en_num"], "electron-nucleus parameters"),
+    TrexioField("jastrow", "ee", Float64, ["jastrow.ee_num"], "electron-electron parameters"),
+    TrexioField("jastrow", "een", Float64, ["jastrow.een_num"], "electron-electron-nucleus parameters"),
+    TrexioField("jastrow", "en_nucleus", Int, ["jastrow.en_num"], "nucleus relative to the eN parameter"),
+    TrexioField("jastrow", "een_nucleus", Int, ["jastrow.een_num"], "nucleus relative to the eeN parameter"),
+    TrexioField("jastrow", "ee_scaling", Float64, SCALAR, "κ_ee value in CHAMP Jastrow for electron-electron distances"),
+    TrexioField("jastrow", "en_scaling", Float64, ["nucleus.num"], "κ_α value in CHAMP Jastrow for electron-nucleus distances"),
+]
+
+# 7. Quantum Monte Carlo data (qmc group)
+const TREXIO_QMC_FIELDS = [
+    TrexioField("qmc", "num", Int, SCALAR, "number of 3N-dimensional points"),
+    TrexioField("qmc", "point", Float64, ["3", "electron.num", "qmc.num"], "3N-dimensional points"),
+    TrexioField("qmc", "psi", Float64, ["qmc.num"], "wave function evaluated at the points"),
+    TrexioField("qmc", "e_loc", Float64, ["qmc.num"], "local energy evaluated at the points"),
+]
+
+# Combine all field definitions
+const ALL_TREXIO_FIELDS = vcat(
+    TREXIO_METADATA_FIELDS, TREXIO_NUCLEUS_FIELDS, TREXIO_CELL_FIELDS,
+    TREXIO_PBC_FIELDS, TREXIO_ELECTRON_FIELDS, TREXIO_STATE_FIELDS,
+    TREXIO_BASIS_FIELDS, TREXIO_ECP_FIELDS, TREXIO_GRID_FIELDS,
+    TREXIO_AO_FIELDS, TREXIO_AO_1E_INT_FIELDS, TREXIO_AO_2E_INT_FIELDS,
+    TREXIO_MO_FIELDS, TREXIO_MO_1E_INT_FIELDS, TREXIO_MO_2E_INT_FIELDS,
+    TREXIO_DETERMINANT_FIELDS, TREXIO_CSF_FIELDS, TREXIO_AMPLITUDE_FIELDS,
+    TREXIO_RDM_FIELDS, TREXIO_JASTROW_FIELDS, TREXIO_QMC_FIELDS,
+    # non-standard fields
+    TREXIO_PO_FIELDS,
+)
+
+# Generate exports dynamically for all TREXIO fields
+for field in ALL_TREXIO_FIELDS
+    @eval export $(Symbol("trexio_write_$(field.group)_$(field.attribute)"))
+    @eval export $(Symbol("trexio_read_$(field.group)_$(field.attribute)"))
+    @eval export $(Symbol("trexio_has_$(field.group)_$(field.attribute)"))
+end
+
+"""
+Generate documentation string for write functions.
+"""
+function generate_write_docstring(field::TrexioField)
+    func_name = "trexio_write_$(field.group)_$(field.attribute)"
+    
+    # Use the description from the field structure
+    description = field.description
+    ndim = length(field.dimensions)
+    # Determine the data type and format
+    if ndim == 0
+        # Scalar fields stored as HDF5 attributes (TREXIO standard)
+        data_format = "stored as HDF5 attribute"
+        type_str = "$(field.type)"
+    elseif ndim == 1
+        data_format = "as vector of $(field.type) values ($(field.dimensions[1]))"
+        type_str = "Vector{$(field.type)}"
+    else
+        data_format = "in column-major format ($(join(field.dimensions,",")))"
+        type_str = "Array{$(field.type), $(ndim)}"
+    end
+    if field.sparse
+        data_format *= " (sparse: indices/values format)"
+    end
+    # Add a warning if the function violates the TREXIO standard
+    warning = ""
+    if field.violator
+        warning *= """
+
+        !!! warning
+            The function `$func_name` violates the TREXIO standard.
+        """
+    end
+
+    return """
+    $func_name(trexio::TrexioFile, value::$type_str) -> TrexioExitCode
+
+Write $description to TREXIO file $data_format.$warning
+"""
+end
+
+"""
+Generate documentation string for read functions.
+"""
+function generate_read_docstring(field::TrexioField)
+    func_name = "trexio_read_$(field.group)_$(field.attribute)"
+    
+    # Use the description from the field structure
+    description = field.description
+    
+    # Determine the return type
+    ndim = length(field.dimensions)
+    if ndim == 0
+        type_str = "$(field.type)"
+    elseif ndim == 1
+        type_str = "Vector{$(field.type)}"
+    elseif ndim == 2
+        type_str = "Matrix{$(field.type)}"
+    else
+        type_str = "Array{$(field.type), $(ndim)}"
+    end
+    
+    # Format information
+    format_info = ""
+    if ndim == 1
+        format_info = " in vector format ($(field.dimensions[1]))"
+    elseif ndim > 1
+        format_info = " in column-major format ($(join(field.dimensions,",")))"
+    end
+    if field.sparse
+        format_info *= " (sparse)"
+    end
+    # Add a warning if the function violates the TREXIO standard
+    warning = ""
+    if field.violator
+        warning *= """
+
+        !!! warning
+            The function `$func_name` violates the TREXIO standard.
+        """
+    end
+    
+    return """
+    $func_name(trexio::TrexioFile) -> ($type_str, TrexioExitCode)
+
+Read $description from TREXIO file$format_info.
+
+Returns `(dummy_info, TREXIO_HAS_NOT)` if not present, or `(dummy_info, error_code)` on failure.$warning
+"""
+end
+
+"""
+Generate documentation string for has functions.
+"""
+function generate_has_docstring(field::TrexioField)
+    func_name = "trexio_has_$(field.group)_$(field.attribute)"
+    
+    # Use the description from the field structure
+    description = field.description
+    
+    # Add a warning if the function violates the TREXIO standard
+    warning = ""
+    if field.violator
+        warning *= """
+
+        !!! warning
+            The function `$func_name` violates the TREXIO standard.
+        """
+    end
+
+    return """
+    $func_name(trexio::TrexioFile) -> Bool
+
+Check if $description exists in TREXIO file.$warning
+"""
+end
+
+"""
+Generate the function body for write functions.
+Scalar fields are stored as HDF5 attributes (TREXIO standard).
+Array fields are stored as HDF5 datasets.
+Sparse fields use _indices/_values format.
+Includes type and size validation.
+"""
+function generate_write_function(field::TrexioField)
+    ndim = length(field.dimensions)
+    if ndim == 0
+        # Scalar values - stored as HDF5 attributes (TREXIO standard)
+        return quote
+            # Type validation for scalar values
+            if !(value isa $(field.type))
+                try
+                    value = convert($(field.type), value)
+                catch e
+                    return TREXIO_INVALID_ARG_2
+                end
+            end
+            
+            group, status = _get_or_create_group(trexio, $(field.group))
+            if isnothing(group) || status != TREXIO_SUCCESS
+                return status
+            end
+             
+            try
+                # Delete existing attribute if present (for unsafe mode updates)
+                if _has_hdf5_attribute(group, $(field.attribute))
+                    delete_attribute(group, $(field.attribute))
+                end
+                # Write as HDF5 attribute (TREXIO standard for scalars)
+                HDF5.write_attribute(group, $(field.attribute), value)
+                return TREXIO_SUCCESS
+            catch e
+                @warn "$e"
+                return TREXIO_FAILURE
+            end
+        end
+    else
+        # Arrays (1D, 2D, 3D, 4D, 6D, 8D) - validate type, dimensions, and size
+        # Generate size validation based on field dimensions
+        fixed_size_checks = []
+        runtime_size_checks = []
+        
+        for (i, dim_str) in enumerate(field.dimensions)
+            if occursin(".", dim_str)
+                # Variable dimension - reference to another field (e.g., "nucleus.num")
+                # Need runtime validation by reading the referenced field
+                parts = split(dim_str, ".")
+                ref_group = parts[1]
+                ref_attr = parts[2]
+                push!(runtime_size_checks, (i, ref_group, ref_attr))
+            else
+                # fixed dimensions
+                fixed_size = tryparse(Int, dim_str)
+                if !isnothing(fixed_size)
+                    push!(fixed_size_checks, :(size(value, $i) == $fixed_size))
+                # else: just a description of the dimension, check not needed
+                end
+            end
+        end
+        
+        if field.sparse
+            # Sparse arrays: expect (indices, values) tuple or named tuple
+            return quote
+                # Sparse arrays: value should be a tuple (indices, values) or NamedTuple
+                # indices: Array{Int32, 2} of shape (rank, n_elements)
+                # values: Vector{Float64} of length n_elements
+                local indices, values
+                if value isa Tuple && length(value) == 2
+                    indices, values = value
+                elseif value isa NamedTuple && haskey(value, :indices) && haskey(value, :values)
+                    indices, values = value.indices, value.values
+                else
+                    return TREXIO_INVALID_ARG_2
+                end
+                
+                # Validate types
+                if !(values isa AbstractVector{Float64})
+                    return TREXIO_INVALID_ARG_2
+                end
+                if !(indices isa AbstractArray{<:Integer})
+                    return TREXIO_INVALID_ARG_2
+                end
+                
+                group, status = _get_or_create_group(trexio, $(field.group))
+                if isnothing(group) || status != TREXIO_SUCCESS
+                    return status
+                end
+                
+                try
+                    _write_sparse_array(group, $(field.attribute), indices, Vector{Float64}(values))
+                    return TREXIO_SUCCESS
+                catch e
+                    @warn "$e"
+                    return TREXIO_FAILURE
+                end
+            end
+        else
+            # Dense arrays
+            return quote
+                # Type validation
+                if !(value isa AbstractArray{$(field.type), $ndim})
+                    return TREXIO_INVALID_ARG_2
+                end
+                
+                # Fixed size validation
+                $(if !isempty(fixed_size_checks)
+                    quote
+                        if !($(Expr(:&&, fixed_size_checks...)))
+                            return TREXIO_INVALID_ARG_2
+                        end
+                    end
+                else
+                    quote end
+                end)
+                
+                # Runtime size validation for fields referencing other fields
+                $(if !isempty(runtime_size_checks)
+                    quote
+                        $(map(runtime_size_checks) do (dim_idx, ref_group, ref_attr)
+                            quote
+                                # Read the referenced field to get expected size
+                                # In TREXIO, size fields must be written before dependent arrays
+                                if !_has_attribute(trexio, $ref_group, $ref_attr, is_scalar=true)
+                                    # Referenced field doesn't exist - this is an error
+                                    return TREXIO_INVALID_ARG_2
+                                end
+                                
+                                ref_group_obj, ref_status = _get_or_create_group(trexio, $ref_group)
+                                if isnothing(ref_group_obj) || ref_status != TREXIO_SUCCESS
+                                    return ref_status
+                                end
+                                
+                                try
+                                    # Read from HDF5 attribute (scalar dimension values)
+                                    ref_value = HDF5.read_attribute(ref_group_obj, $ref_attr)
+                                    expected_size = isa(ref_value, Array) ? first(ref_value) : ref_value
+                                    if size(value, $dim_idx) != expected_size
+                                        return TREXIO_INVALID_ARG_2
+                                    end
+                                catch e
+                                    # Error reading the reference field
+                                    return TREXIO_FAILURE
+                                end
+                            end
+                        end...)
+                    end
+                else
+                    quote end
+                end)
+                
+                group, status = _get_or_create_group(trexio, $(field.group))
+                if isnothing(group) || status != TREXIO_SUCCESS
+                    return status
+                end
+                
+                try
+                    if haskey(group, $(field.attribute))
+                        delete_object(group, $(field.attribute))
+                    end
+                    group[$(field.attribute)] = value
+                    return TREXIO_SUCCESS
+                catch e
+                    @warn "$e"
+                    return TREXIO_FAILURE
+                end
+            end
+        end
+    end
+end
+
+"""
+Generate the function body for read functions with type-stable returns.
+Scalar fields are read from HDF5 attributes (TREXIO standard).
+Array fields are read from HDF5 datasets.
+Sparse fields use _indices/_values format.
+"""
+function generate_read_function(field::TrexioField)
+    ndim = length(field.dimensions)
+    if ndim == 0
+        # Scalar values stored as HDF5 attributes (TREXIO standard)
+        # Handle all numeric types explicitly for type stability
+        if field.type == Int || field.type == Int64
+            default_val = 0
+        elseif field.type == Float64
+            default_val = 0.0
+        elseif field.type == String
+            default_val = ""
+        else
+            error("Unsupported field type: $(field.type)")
+        end
+        
+        return quote
+            if !_has_attribute(trexio, $(field.group), $(field.attribute), is_scalar=true)
+                return $(default_val), TREXIO_HAS_NOT
+            end
+            
+            group, status = _get_or_create_group(trexio, $(field.group))
+            if isnothing(group) || status != TREXIO_SUCCESS
+                return $(default_val), status
+            end
+            
+            try
+                # Read from HDF5 attribute (TREXIO standard for scalars)
+                value = HDF5.read_attribute(group, $(field.attribute))
+                val = convert($(field.type), value)::$(field.type)
+                return val, TREXIO_SUCCESS
+            catch e
+                return $(default_val), TREXIO_FAILURE
+            end
+        end
+    else
+        # Array data
+        if field.sparse
+            # Sparse arrays: return (indices, values) tuple
+            return quote
+                if !_has_attribute(trexio, $(field.group), $(field.attribute), is_sparse=true)
+                    return (zeros(Int32, $(ndim), 0), zeros(Float64, 0)), TREXIO_HAS_NOT
+                end
+                
+                group, status = _get_or_create_group(trexio, $(field.group))
+                if isnothing(group) || status != TREXIO_SUCCESS
+                    return (zeros(Int32, $(ndim), 0), zeros(Float64, 0)), status
+                end
+                
+                try
+                    indices, values = _read_sparse_array(group, $(field.attribute), $(ndim))
+                    return (indices, values), TREXIO_SUCCESS
+                catch e
+                    return (zeros(Int32, $(ndim), 0), zeros(Float64, 0)), TREXIO_FAILURE
+                end
+            end
+        else
+            # Dense arrays (1D, 2D, 3D, 4D, 6D, 8D)
+            # Create appropriate empty array based on dimensionality
+            if field.type == String
+                default_val = fill("", ntuple(d->0, ndim))
+            else
+                default_val = zeros(field.type, ntuple(d->0, ndim))
+            end
+            return quote
+                if !_has_attribute(trexio, $(field.group), $(field.attribute))
+                    return $(default_val), TREXIO_HAS_NOT
+                end
+                
+                group, status = _get_or_create_group(trexio, $(field.group))
+                if isnothing(group) || status != TREXIO_SUCCESS
+                    return $(default_val), status
+                end
+                
+                try
+                    data = read(group[$(field.attribute)])::Array{$(field.type), $(ndim)}
+                    return data, TREXIO_SUCCESS
+                catch e
+                    return $(default_val), TREXIO_FAILURE
+                end
+            end
+        end
+    end
+end
+
+"""
+Generate the function body for has functions.
+"""
+function generate_has_function(field::TrexioField)
+    ndim = length(field.dimensions)
+    is_scalar = ndim == 0
+    is_sparse = field.sparse
+    return quote
+        _has_attribute(trexio, $(field.group), $(field.attribute), is_scalar=$(is_scalar), is_sparse=$(is_sparse))
+    end
+end
+
+# Generate all the TREXIO functions using the field definitions
+for field in ALL_TREXIO_FIELDS
+    @eval begin
+        # Generate write function
+        @doc $(generate_write_docstring(field))
+        function $(Symbol("trexio_write_$(field.group)_$(field.attribute)"))(trexio::TrexioFile, value)
+        $(generate_write_function(field))
+        end
+
+        # Generate read function
+        @doc $(generate_read_docstring(field))
+        function $(Symbol("trexio_read_$(field.group)_$(field.attribute)"))(trexio::TrexioFile)
+            $(generate_read_function(field))
+        end
+
+        # Generate has function
+        @doc $(generate_has_docstring(field))
+        function $(Symbol("trexio_has_$(field.group)_$(field.attribute)"))(trexio::TrexioFile)
+            $(generate_has_function(field))
+        end
+    end
+end
+
+end # module
\ No newline at end of file
diff --git a/lib/TREXIO/test/runtests.jl b/lib/TREXIO/test/runtests.jl
new file mode 100644
index 00000000..a29f874e
--- /dev/null
+++ b/lib/TREXIO/test/runtests.jl
@@ -0,0 +1,526 @@
+"""
+Test suite for standalone TREXIO module with generated function API
+"""
+
+using Test
+using HDF5
+
+# Load the TREXIO module
+push!(LOAD_PATH, joinpath(@__DIR__, "../src"))
+using TREXIO
+
+@testset "TREXIO Tests" begin
+    
+    @testset "TrexioFile Basic Operations" begin
+        test_file = "test_basic.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            # Test file creation with trexio_open (returns TrexioFile directly)
+            trexio = TREXIO.trexio_open(test_file, "w")
+            @test trexio.filename == test_file
+            @test trexio.mode == "w"
+            @test trexio.file !== nothing
+            @test isopen(trexio.file)
+            
+            # Test closing
+            exit_code = TREXIO.trexio_close(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Metadata Operations" begin
+        test_file = "test_metadata.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            # Write metadata
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            exit_code = TREXIO.trexio_write_metadata_package_version(trexio, "2.4.0")
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_metadata_description(trexio, "Test file")
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has metadata
+            @test TREXIO.trexio_has_metadata_package_version(trexio)
+            @test TREXIO.trexio_has_metadata_description(trexio)
+            
+            # Read metadata
+            version, exit_code = TREXIO.trexio_read_metadata_package_version(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test version == "2.4.0"
+            
+            description, exit_code = TREXIO.trexio_read_metadata_description(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test description == "Test file"
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Nucleus Data Operations" begin
+        test_file = "test_nucleus.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Test data
+            natoms = 3
+            nuclear_charges = [6.0, 1.0, 1.0]
+            coordinates = [0.0 1.0 -1.0; 0.0 0.0 0.0; 0.0 0.0 0.0]  # 3×3 matrix (column-major)
+            labels = ["C", "H1", "H2"]
+            
+            # Write nucleus data (num must be written first for size validation)
+            exit_code = TREXIO.trexio_write_nucleus_num(trexio, natoms)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_nucleus_charge(trexio, nuclear_charges)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_nucleus_coord(trexio, coordinates)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_nucleus_label(trexio, labels)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_nucleus_num(trexio) == true
+            @test TREXIO.trexio_has_nucleus_charge(trexio) == true
+            @test TREXIO.trexio_has_nucleus_coord(trexio) == true
+            @test TREXIO.trexio_has_nucleus_label(trexio) == true
+            
+            # Read nucleus data
+            read_natoms, exit_code = TREXIO.trexio_read_nucleus_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_natoms == natoms
+            
+            read_charges, exit_code = TREXIO.trexio_read_nucleus_charge(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_charges ≈ nuclear_charges
+            
+            read_coords, exit_code = TREXIO.trexio_read_nucleus_coord(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test size(read_coords) == (3, natoms)
+            @test read_coords ≈ coordinates
+            
+            read_labels, exit_code = TREXIO.trexio_read_nucleus_label(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_labels == labels
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Electron Data Operations" begin
+        test_file = "test_electron.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write electron data
+            exit_code = TREXIO.trexio_write_electron_num(trexio, 8)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_electron_up_num(trexio, 4)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_electron_dn_num(trexio, 4)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_electron_num(trexio) == true
+            @test TREXIO.trexio_has_electron_up_num(trexio) == true
+            @test TREXIO.trexio_has_electron_dn_num(trexio) == true
+            
+            # Read electron data
+            read_num, exit_code = TREXIO.trexio_read_electron_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_num == 8
+            
+            read_up_num, exit_code = TREXIO.trexio_read_electron_up_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_up_num == 4
+            
+            read_dn_num, exit_code = TREXIO.trexio_read_electron_dn_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_dn_num == 4
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "MO Data Operations" begin
+        test_file = "test_mo.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Test MO data
+            nmo = 5
+            nao = 10
+            mo_coefficients = rand(nao, nmo)  # Column-major format: (ao.num, mo.num)
+            mo_energies = [-1.0, -0.5, 0.1, 0.2, 0.3]
+            mo_occupations = [2.0, 2.0, 1.0, 0.0, 0.0]
+            
+            # Write dimensions first (required for array size validation)
+            exit_code = TREXIO.trexio_write_mo_num(trexio, nmo)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_ao_num(trexio, nao)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Write MO data
+            exit_code = TREXIO.trexio_write_mo_coefficient(trexio, mo_coefficients)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_mo_energy(trexio, mo_energies)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_mo_occupation(trexio, mo_occupations)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_mo_num(trexio) == true
+            @test TREXIO.trexio_has_mo_coefficient(trexio) == true
+            @test TREXIO.trexio_has_mo_energy(trexio) == true
+            @test TREXIO.trexio_has_mo_occupation(trexio) == true
+            
+            # Read MO data
+            read_nmo, exit_code = TREXIO.trexio_read_mo_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_nmo == nmo
+            
+            read_coefficients, exit_code = TREXIO.trexio_read_mo_coefficient(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test size(read_coefficients) == (nao, nmo)
+            @test read_coefficients ≈ mo_coefficients
+            
+            read_energies, exit_code = TREXIO.trexio_read_mo_energy(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_energies ≈ mo_energies
+            
+            read_occupations, exit_code = TREXIO.trexio_read_mo_occupation(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_occupations ≈ mo_occupations
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Basis Data Operations" begin
+        test_file = "test_basis.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write basis data
+            exit_code = TREXIO.trexio_write_basis_shell_num(trexio, 6)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_basis_prim_num(trexio, 18)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_basis_type(trexio, "Gaussian")
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_basis_shell_num(trexio) == true
+            @test TREXIO.trexio_has_basis_prim_num(trexio) == true
+            @test TREXIO.trexio_has_basis_type(trexio) == true
+            
+            # Read basis data
+            read_shell_num, exit_code = TREXIO.trexio_read_basis_shell_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_shell_num == 6
+            
+            read_prim_num, exit_code = TREXIO.trexio_read_basis_prim_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_prim_num == 18
+            
+            read_type, exit_code = TREXIO.trexio_read_basis_type(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_type == "Gaussian"
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Sparse Array Operations" begin
+        test_file = "test_sparse.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write dimensions first
+            nmo = 4
+            exit_code = TREXIO.trexio_write_mo_num(trexio, nmo)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test sparse MO 2e integrals (4 indices)
+            # Indices: 4×n_elements, Values: n_elements
+            n_elements = 5
+            indices = Int32[1 1 2 2 3; 1 2 1 2 3; 1 1 2 2 3; 1 2 1 2 3]  # 4×5 matrix
+            values = Float64[0.5, 0.3, 0.2, 0.4, 0.1]
+            
+            exit_code = TREXIO.trexio_write_mo_2e_int_eri(trexio, (indices, values))
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            @test TREXIO.trexio_has_mo_2e_int_eri(trexio) == true
+            
+            # Read sparse data
+            (read_indices, read_values), exit_code = TREXIO.trexio_read_mo_2e_int_eri(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_indices == indices
+            @test read_values ≈ values
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "State Data Operations" begin
+        test_file = "test_state.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write state data
+            exit_code = TREXIO.trexio_write_state_num(trexio, 3)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_state_id(trexio, 0)  # Ground state
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_state_energy(trexio, -75.5)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_state_current_label(trexio, "Ground")
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_state_num(trexio) == true
+            @test TREXIO.trexio_has_state_id(trexio) == true
+            @test TREXIO.trexio_has_state_energy(trexio) == true
+            @test TREXIO.trexio_has_state_current_label(trexio) == true
+            
+            # Read state data
+            read_num, exit_code = TREXIO.trexio_read_state_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_num == 3
+            
+            read_id, exit_code = TREXIO.trexio_read_state_id(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_id == 0
+            
+            read_energy, exit_code = TREXIO.trexio_read_state_energy(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_energy ≈ -75.5
+            
+            read_label, exit_code = TREXIO.trexio_read_state_current_label(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_label == "Ground"
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "AO One-Electron Integrals" begin
+        test_file = "test_ao_1e.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write dimensions first
+            nao = 5
+            exit_code = TREXIO.trexio_write_ao_num(trexio, nao)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Create test matrices
+            overlap = zeros(nao, nao)
+            for i in 1:nao
+                overlap[i, i] = 1.0
+            end
+            kinetic = rand(nao, nao)
+            kinetic = 0.5 * (kinetic + kinetic')  # Make symmetric
+            
+            # Write integrals
+            exit_code = TREXIO.trexio_write_ao_1e_int_overlap(trexio, overlap)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            exit_code = TREXIO.trexio_write_ao_1e_int_kinetic(trexio, kinetic)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            
+            # Test has functions
+            @test TREXIO.trexio_has_ao_1e_int_overlap(trexio) == true
+            @test TREXIO.trexio_has_ao_1e_int_kinetic(trexio) == true
+            
+            # Read integrals
+            read_overlap, exit_code = TREXIO.trexio_read_ao_1e_int_overlap(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_overlap ≈ overlap
+            
+            read_kinetic, exit_code = TREXIO.trexio_read_ao_1e_int_kinetic(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test read_kinetic ≈ kinetic
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Error Handling" begin
+        # Test reading non-existent attributes
+        test_file = "test_error.h5"
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Try to read non-existent data
+            _, exit_code = TREXIO.trexio_read_nucleus_num(trexio)
+            @test exit_code == TREXIO.TREXIO_HAS_NOT
+            
+            _, exit_code = TREXIO.trexio_read_mo_coefficient(trexio)
+            @test exit_code == TREXIO.TREXIO_HAS_NOT
+            
+            # Test invalid array dimensions
+            # Write nucleus_num first
+            TREXIO.trexio_write_nucleus_num(trexio, 3)
+            
+            # Try to write coordinates with wrong first dimension (should be 3)
+            invalid_coords = rand(2, 3)  # 2×3 instead of 3×3
+            exit_code = TREXIO.trexio_write_nucleus_coord(trexio, invalid_coords)
+            @test exit_code == TREXIO.TREXIO_INVALID_ARG_2
+            
+            # Test scalar type validation
+            exit_code = TREXIO.trexio_write_electron_num(trexio, 8.5)  # Float instead of Int
+            @test exit_code == TREXIO.TREXIO_INVALID_ARG_2
+            
+            TREXIO.trexio_close(trexio)
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "File Reopen and Update" begin
+        test_file = "test_reopen.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            # Write initial data
+            trexio = TREXIO.trexio_open(test_file, "w")
+            TREXIO.trexio_write_nucleus_num(trexio, 2)
+            TREXIO.trexio_write_nucleus_charge(trexio, [8.0, 1.0])
+            TREXIO.trexio_close(trexio)
+            
+            # Reopen and read
+            trexio = TREXIO.trexio_open(test_file, "r")
+            natoms, exit_code = TREXIO.trexio_read_nucleus_num(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test natoms == 2
+            
+            charges, exit_code = TREXIO.trexio_read_nucleus_charge(trexio)
+            @test exit_code == TREXIO.TREXIO_SUCCESS
+            @test charges ≈ [8.0, 1.0]
+            TREXIO.trexio_close(trexio)
+            
+            # Reopen in update mode and add more data
+            trexio = TREXIO.trexio_open(test_file, "u")
+            TREXIO.trexio_write_electron_num(trexio, 9)
+            TREXIO.trexio_close(trexio)
+            
+            # Verify all data is present
+            trexio = TREXIO.trexio_open(test_file, "r")
+            natoms, _ = TREXIO.trexio_read_nucleus_num(trexio)
+            @test natoms == 2
+            nelec, _ = TREXIO.trexio_read_electron_num(trexio)
+            @test nelec == 9
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+    
+    @testset "Utility Functions" begin
+        test_file = "test_utilities.h5"
+        
+        # Clean up
+        isfile(test_file) && rm(test_file)
+        
+        try
+            trexio = TREXIO.trexio_open(test_file, "w")
+            
+            # Write some data
+            TREXIO.trexio_write_nucleus_num(trexio, 3)
+            
+            # Test check_read_status function
+            num, status = TREXIO.trexio_read_nucleus_num(trexio)
+            @test_nowarn TREXIO.trexio_check_read_status(status, "nucleus_num")
+            
+            # Test check_write_status function (should not throw for success)
+            status = TREXIO.trexio_write_electron_num(trexio, 10)
+            @test_nowarn TREXIO.trexio_check_write_status(status, "electron_num")
+            
+            TREXIO.trexio_close(trexio)
+            
+        finally
+            isfile(test_file) && rm(test_file)
+        end
+    end
+
+end
\ No newline at end of file
diff --git a/lib/basis_sets/bibs/aug-sigmadz0.1.ref.bib b/lib/basis_sets/bibs/aug-sigmadz0.1.ref.bib
new file mode 100644
index 00000000..93e0b8b1
--- /dev/null
+++ b/lib/basis_sets/bibs/aug-sigmadz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     aug-sigmaDZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/bibs/aug-sigmaqz0.1.ref.bib b/lib/basis_sets/bibs/aug-sigmaqz0.1.ref.bib
new file mode 100644
index 00000000..050187c5
--- /dev/null
+++ b/lib/basis_sets/bibs/aug-sigmaqz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     aug-sigmaQZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/bibs/aug-sigmatz0.1.ref.bib b/lib/basis_sets/bibs/aug-sigmatz0.1.ref.bib
new file mode 100644
index 00000000..f17910d0
--- /dev/null
+++ b/lib/basis_sets/bibs/aug-sigmatz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     aug-sigmaTZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/bibs/sigmadz0.1.ref.bib b/lib/basis_sets/bibs/sigmadz0.1.ref.bib
new file mode 100644
index 00000000..669722d8
--- /dev/null
+++ b/lib/basis_sets/bibs/sigmadz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     sigmaDZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/bibs/sigmaqz0.1.ref.bib b/lib/basis_sets/bibs/sigmaqz0.1.ref.bib
new file mode 100644
index 00000000..e38b4a09
--- /dev/null
+++ b/lib/basis_sets/bibs/sigmaqz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     sigmaQZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/bibs/sigmatz0.1.ref.bib b/lib/basis_sets/bibs/sigmatz0.1.ref.bib
new file mode 100644
index 00000000..69952712
--- /dev/null
+++ b/lib/basis_sets/bibs/sigmatz0.1.ref.bib
@@ -0,0 +1,19 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% References for the basis set
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% H-Ar
+%     sigmaTZ0 basis
+%         ema_reduced_2025
+%
+@article{ema_reduced_2025,
+	title = {Reduced {Serially} {Improved} {GTOs} for {Molecular} {Applications} from {H} to {Ar}: {Efficient} {Diffuse} {Functions} in {Augmented} {Basis} {Sets}},
+	volume = {129},
+	issn = {1089-5639},
+	doi = {10.1021/acs.jpca.5c05079},
+	number = {48},
+	journal = {The Journal of Physical Chemistry A},
+	author = {Ema, Ignacio and San-Fabián, Jesús and Ramírez, Guillermo and López, Rafael and García de la Vega, José Manuel},
+	year = {2025},
+	pages = {11232},
+}
+
diff --git a/lib/basis_sets/mpro/aug-cc-pcvdz.0.mpro b/lib/basis_sets/mpro/aug-cc-pcvdz.0.mpro
index 9da16025..fdcdf6da 100755
--- a/lib/basis_sets/mpro/aug-cc-pcvdz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pcvdz.0.mpro
@@ -13,6 +13,24 @@
 spherical
 basis={
 !
+! hydrogen             (5s,2p) -> [3s,2p] (copy from avdz)
+s, H , 1.301000E+01, 1.962000E+00, 4.446000E-01, 1.220000E-01, 0.0297400
+c, 1.4, 1.968500E-02, 1.379770E-01, 4.781480E-01, 5.012400E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.0000000
+p, H , 7.270000E-01, 0.1410000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (5s,2p) -> [3s,2p] (copy from avdz)
+s, HE , 3.836000E+01, 5.770000E+00, 1.240000E+00, 2.976000E-01, 0.0725500
+c, 1.4, 2.380900E-02, 1.548910E-01, 4.699870E-01, 5.130270E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.0000000
+p, HE , 1.275000E+00, 0.2473000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! lithium              (11s,6p,2d) -> [5s,4p,2d]
 s, LI , 1469.0000000, 220.5000000, 50.2600000, 14.2400000, 4.5810000, 1.5800000, 0.5640000, 0.0734500, 0.0280500, 0.0086400, 0.9060000
 c, 1.9, 0.0007660, 0.0058920, 0.0296710, 0.1091800, 0.2827890, 0.4531230, 0.2747740, 0.0097510, -0.0031800
diff --git a/lib/basis_sets/mpro/aug-cc-pcvqz.0.mpro b/lib/basis_sets/mpro/aug-cc-pcvqz.0.mpro
index 4bc944d0..ce5eb2f8 100755
--- a/lib/basis_sets/mpro/aug-cc-pcvqz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pcvqz.0.mpro
@@ -13,6 +13,46 @@
 spherical
 basis={
 !
+! hydrogen             (7s,4p,3d,2f) -> [5s,4p,3d,2f] (copy from avqz)
+s, H , 8.264000E+01, 1.241000E+01, 2.824000E+00, 7.977000E-01, 2.581000E-01, 8.989000E-02, 0.0236300
+c, 1.6, 2.006000E-03, 1.534300E-02, 7.557900E-02, 2.568750E-01, 4.973680E-01, 2.961330E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.0000000
+p, H , 2.292000E+00, 8.380000E-01, 2.920000E-01, 0.0848000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+c, 4.4, 1.0000000
+d, H , 2.062000E+00, 6.620000E-01, 0.1900000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+f, H , 1.397000E+00, 0.3600000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (8s,4p,3d,2f) -> [5s,4p,3d,2f] (copy from avqz)
+s, HE , 5.285000E+02, 7.931000E+01, 1.805000E+01, 5.085000E+00, 1.609000E+00, 5.363000E-01, 1.833000E-01, 0.0481900
+c, 1.7, 9.400000E-04, 7.214000E-03, 3.597500E-02, 1.277820E-01, 3.084700E-01, 4.530520E-01, 2.388840E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.000000E+00
+c, 8.8, 1.0000000
+p, HE , 5.994000E+00, 1.745000E+00, 5.600000E-01, 0.1626000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+c, 4.4, 1.0000000
+d, HE , 4.299000E+00, 1.223000E+00, 0.3510000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+f, HE , 2.680000E+00, 0.6906000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! lithium              (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g]
 s, LI , 6601.0000000, 989.7000000, 225.7000000, 64.2900000, 21.1800000, 7.7240000, 3.0030000, 1.2120000, 0.4930000, 0.0951500, 0.0479100, 0.0222000, 0.0063600, 5.6140000, 1.8600000, 0.6160000
 c, 1.12, 0.0001170, 0.0009110, 0.0047280, 0.0191970, 0.0630470, 0.1632080, 0.3148270, 0.3939360, 0.1969180, 0.0099970, -0.0054020, 0.0017040
diff --git a/lib/basis_sets/mpro/aug-cc-pcvtz.0.mpro b/lib/basis_sets/mpro/aug-cc-pcvtz.0.mpro
index 1a5701a7..cc758311 100755
--- a/lib/basis_sets/mpro/aug-cc-pcvtz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pcvtz.0.mpro
@@ -13,6 +13,34 @@
 spherical
 basis={
 !
+! hydrogen             (6s,3p,2d) -> [4s,3p,2d] (copy from avtz)
+s, H , 3.387000E+01, 5.095000E+00, 1.159000E+00, 3.258000E-01, 1.027000E-01, 0.0252600
+c, 1.5, 6.068000E-03, 4.530800E-02, 2.028220E-01, 5.039030E-01, 3.834210E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.0000000
+p, H , 1.407000E+00, 3.880000E-01, 0.1020000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+d, H , 1.057000E+00, 0.2470000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (7s,3p,2d) -> [4s,3p,2d] (copy from avtz)
+s, HE , 2.340000E+02, 3.516000E+01, 7.989000E+00, 2.212000E+00, 6.669000E-01, 2.089000E-01, 0.0513800
+c, 1.6, 2.587000E-03, 1.953300E-02, 9.099800E-02, 2.720500E-01, 4.780650E-01, 3.077370E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.0000000
+p, HE , 3.044000E+00, 7.580000E-01, 0.1993000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+d, HE , 1.965000E+00, 0.4592000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! lithium              (14s,8p,4d,2f) -> [7s,6p,4d,2f]
 s, LI , 5988.0000000, 898.9000000, 205.9000000, 59.2400000, 19.8700000, 7.4060000, 2.9300000, 1.1890000, 0.4798000, 0.0750900, 0.0283200, 0.0076000, 1.9740000, 0.6830000
 c, 1.11, 0.0001330, 0.0010250, 0.0052720, 0.0209290, 0.0663400, 0.1657750, 0.3150380, 0.3935230, 0.1908700, 0.0054140, -0.0013280
diff --git a/lib/basis_sets/mpro/aug-cc-pv5z-jkfit.1.mpro b/lib/basis_sets/mpro/aug-cc-pv5z-jkfit.1.mpro
new file mode 100644
index 00000000..485fc104
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-cc-pv5z-jkfit.1.mpro
@@ -0,0 +1,937 @@
+!----------------------------------------------------------------------
+!   Basis set: cc-pV5Z-JKFIT + even-tempered diffuse (aug-cc-pV5Z-JKFIT)
+! Description: JK Fitting basis for use with aug-cc-pV5Z
+!        Role: jkfit
+!     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+!----------------------------------------------------------------------
+
+
+spherical
+basis={
+!
+! hydrogen             (5s,4p,5d,4f,3g,2h) -> [5s,4p,5d,4f,3g,2h]
+s, H, 9.5302493327, 1.9174506246, 0.68424049142, 0.2841325571, 0.11798674737392928
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, H, 2.9133232035, 1.2621205398, 0.50199775874, 0.19966535828655183
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+d, H, 4.2855836406, 2.1689089187, 1.0087901, 0.31898628232, 0.10086562933987432
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+f, H, 3.3345032342, 1.5617226077, 0.59378336562, 0.22576268253314766
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, H, 2.6722385645, 1.1602620442, 0.5037753848384604
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, H, 2.6004730858, 1.04018923432
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! boron                (11s,8p,6d,5f,4g,3h,2i) -> [11s,8p,6d,5f,4g,3h,2i]
+s, B, 441.88913157, 92.069629785, 29.978448517, 11.42633079, 4.3808722439, 2.0594033542, 0.90115717578, 0.52455288939, 0.24634725959, 0.12085805961, 0.05929301018815653
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, B, 229.95115195, 36.381694756, 12.119796695, 3.8441129406, 1.1002761183, 0.39733117993, 0.13514765422, 0.0459689280976804
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, B, 9.364337388, 3.1035657986, 1.200683512, 0.40829624602, 0.1318830418, 0.042599305979336775
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, B, 2.06943, 0.85543, 0.37543, 0.18443, 0.09060124364062544
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, B, 1.27443, 0.58443, 0.28643, 0.14037976301695673
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, B, 1.18343, 0.52043, 0.22886641787008943
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, B, 0.89343, 0.35737199999999997
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! carbon               (11s,8p,6d,5f,4g,3h,2i) -> [11s,8p,6d,5f,4g,3h,2i]
+s, C, 1113.9867719, 369.1623418, 121.79275232, 48.12711454, 20.365074004, 8.0883596856, 2.506865657, 1.243853738, 0.48449899601, 0.19185160296, 0.07596927519239233
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, C, 102.99176249, 28.132594009, 9.8364318173, 3.349054498, 1.4947618613, 0.57690108899, 0.20320063291, 0.07157292298982001
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, C, 10.594068356, 3.5997195366, 1.3355691094, 0.51949764954, 0.199541252, 0.0766446417707261
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, C, 3.22298, 1.32198, 0.57398, 0.27998, 0.1365706129133419
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, C, 2.09498, 0.92698, 0.43898, 0.20788306155472608
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, C, 1.84198, 0.76698, 0.31936194768672843
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, C, 1.34798, 0.539192
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! nitrogen             (11s,8p,6d,5f,4g,3h,2i) -> [11s,8p,6d,5f,4g,3h,2i]
+s, N, 1102.8622453, 370.98041153, 136.73555938, 50.755871924, 20.535656095, 7.8318737184, 3.4784063855, 1.4552856603, 0.63068989071, 0.27276596483, 0.11796807379595611
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, N, 93.540954073, 29.524019527, 10.917502987, 4.3449288991, 1.821691264, 0.75792424494, 0.28241469033, 0.10523222848017447
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, N, 16.419378926, 5.0104049385, 1.9793971884, 0.78495771518, 0.28954065963, 0.1068003944132856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, N, 4.7702, 1.9362, 0.8302, 0.3992, 0.1919545169838593
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, N, 3.0652, 1.3272, 0.6162, 0.28609285714285715
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, N, 2.6342, 1.0652, 0.4307383797737453
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, N, 1.8912, 0.75648
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! oxygen               (11s,8p,6d,5f,4g,3h,2i) -> [11s,8p,6d,5f,4g,3h,2i]
+s, O, 1517.8667506, 489.67952008, 176.72118665, 63.792233137, 25.36649913, 9.91354912, 4.4645306584, 1.8017743661, 0.80789710965, 0.33864326862, 0.14194785698802564
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, O, 120.16030921, 34.409622474, 12.58114861, 5.0663824249, 2.0346927092, 0.86092967212, 0.36681356726, 0.15628708997179513
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, O, 19.043062805, 5.8060381104, 2.189184158, 0.87794613558, 0.356236467, 0.1445469320698187
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, O, 6.0347, 2.4627, 1.0607, 0.5107, 0.2458890261148299
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, O, 4.1717, 1.7097, 0.7567, 0.3349095689302217
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, O, 3.5057, 1.3447, 0.5157937330632969
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, O, 2.4747, 0.98988
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! fluorine             (11s,8p,6d,5f,4g,3h,2i) -> [11s,8p,6d,5f,4g,3h,2i]
+s, F, 1885.0661216, 623.75582297, 227.92405029, 82.184178773, 32.628937583, 12.783279578, 5.6589257943, 2.3208306681, 1.0191520908, 0.42196699118, 0.17471007836105612
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, F, 153.72069768, 45.390450866, 16.785845772, 6.72938578, 2.6694607033, 1.1049787101, 0.45727703601, 0.18923648550945132
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, F, 24.869685349, 7.5554441579, 2.8268499237, 1.1123341279, 0.43877754231, 0.1730826437907442
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, F, 7.9549, 3.2269, 1.3799, 0.6579, 0.31366940357996964
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, F, 5.5929, 2.2729, 0.9949, 0.4354903471336179
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, F, 4.5329, 1.7079, 0.6435002779677469
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, F, 3.1899, 1.27596
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! aluminium            (14s,12p,10d,5f,4g,3h,2i) -> [14s,12p,10d,5f,4g,3h,2i]
+s, AL, 3155.1928168, 804.81824843, 278.28716279, 106.73947034, 44.726054551, 19.985981625, 8.2139836406, 4.1826731629, 2.0606294398, 1.1394540102, 0.35321611272, 0.21512052497, 0.091001117213, 0.038495644872422255
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AL, 472.16397028, 132.20329132, 50.460166539, 21.131124313, 10.457955077, 4.9925589436, 2.460922082, 1.0708266153, 0.41862242427, 0.24418454353, 0.11824752523, 0.05726192584053392
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, AL, 95.374390967, 31.137715102, 13.032465301, 6.0372010623, 2.935732996, 1.417555859, 0.53387157197, 0.25545669081, 0.10843455615, 0.04602757880470918
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, AL, 1.35881, 0.56781, 0.25181, 0.12581, 0.06285753584051468
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, AL, 0.55481, 0.29981, 0.17181, 0.09845794369767517
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, AL, 0.58481, 0.29381, 0.14761087549802498
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, AL, 0.48781, 0.19512400000000002
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! silicon              (14s,12p,10d,5f,4g,3h,2i) -> [14s,12p,10d,5f,4g,3h,2i]
+s, SI, 3966.7823006, 913.6524013, 309.47572532, 121.48371896, 51.949842541, 22.531415259, 8.6118544488, 4.0353794583, 1.5605354258, 0.82658343937, 0.48403471116, 0.28757870174, 0.1318818761, 0.06048024119456736
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SI, 629.30680737, 255.71500914, 109.29630664, 45.943769765, 19.784226943, 9.7746090299, 4.6426781657, 2.0449974109, 0.82208144153, 0.4097874146, 0.18451465956, 0.08308127184866135
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, SI, 181.67344614, 59.654414923, 25.353983605, 11.71897353, 5.4455778078, 2.4659440013, 1.0365292729, 0.41097001308, 0.16950067844, 0.06990894487970237
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, SI, 2.14088, 0.87588, 0.37988, 0.18488, 0.089977399178688
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, SI, 0.74688, 0.39988, 0.22788, 0.12986219465839752
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, SI, 0.76388, 0.37888, 0.18792225794627426
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, SI, 0.64188, 0.256752
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! phosphorus           (14s,12p,10d,5f,4g,3h,2i) -> [14s,12p,10d,5f,4g,3h,2i]
+s, P, 5107.3657113, 1086.7632676, 350.63674043, 136.6570875, 58.99220854, 25.65212418, 9.8584341771, 4.6827641188, 1.9275606994, 1.0059954069, 0.58812473497, 0.34131983819, 0.18002999045, 0.09495726247058987
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, P, 575.56255465, 162.6403613, 62.433891596, 26.387393492, 13.077885117, 6.2324334253, 2.696417197, 1.5942218913, 0.88999472624, 0.48955078641, 0.23083290253, 0.10884229046217717
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, P, 202.19451071, 60.141584369, 24.11676287, 11.029586263, 5.3635229003, 2.6589552243, 1.1768422272, 0.49537300028, 0.21042978214, 0.08938858836969123
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, P, 2.732925, 1.130925, 0.494925, 0.242925, 0.11923535005303834
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, P, 0.999925, 0.526925, 0.295925, 0.1661936815011624
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, P, 0.979925, 0.488925, 0.24394484845779013
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, P, 0.821925, 0.32877
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! sulfur               (14s,12p,10d,5f,4g,3h,2i) -> [14s,12p,10d,5f,4g,3h,2i]
+s, S, 6402.4580816, 1704.9249408, 598.09038904, 225.90920364, 94.426261909, 37.22242084, 18.259106532, 8.7937857291, 4.4619424717, 2.2735987703, 0.78075394724, 0.48191153763, 0.21573555055, 0.09657753371085563
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, S, 796.16481618, 226.17928266, 85.598645757, 36.268978384, 16.325207, 7.6145421568, 3.3388129956, 1.8665221526, 0.94025159837, 0.51521255747, 0.26318380469, 0.13444104583017139
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, S, 190.55658672, 60.34680143, 25.141967063, 12.146768196, 6.2993488132, 3.0706106656, 1.2911977798, 0.56678602865, 0.24192419172, 0.10326174531644448
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, S, 3.294505, 1.372505, 0.603505, 0.296505, 0.14567437722139837
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, S, 1.187505, 0.620505, 0.346505, 0.19349677283019479
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, S, 1.162505, 0.554505, 0.2644941699390541
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, S, 0.963505, 0.38540199999999997
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! chlorine             (14s,12p,10d,5f,4g,3h,2i) -> [14s,12p,10d,5f,4g,3h,2i]
+s, CL, 7082.7970581, 2109.3095076, 768.41281873, 284.79255416, 116.55331731, 46.394820985, 21.95630339, 9.9930272138, 4.7199459556, 2.6573396159, 1.0813481129, 0.53154679199, 0.23367039059, 0.10272256791178298
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, CL, 973.73528509, 278.99109347, 105.88644516, 45.231846876, 20.289166152, 9.5829383791, 4.4641678563, 2.362561212, 1.1491964243, 0.60310217244, 0.30590911334, 0.1551650614121687
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, CL, 204.38030063, 63.693893315, 25.726668979, 11.602467273, 5.4574541509, 2.8838397619, 1.3394023625, 0.61649222177, 0.27470143212, 0.12240361539700301
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, CL, 3.89026, 1.63826, 0.72726, 0.35926, 0.1774712586970272
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, CL, 1.45426, 0.76526, 0.42926, 0.2407863309202101
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+h, CL, 1.41126, 0.66526, 0.3135998098153423
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, CL, 1.16226, 0.46490400000000004
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! gallium              (17s,15p,13d,12f,9g,3h,2i) -> [15s,14p,12d,11f,6g,3h,2i]
+s, GA, 24344.920346, 6136.1607523, 2311.6328454, 932.05057879, 397.08423414, 159.60330393, 72.784878875, 36.113765239, 16.243503918, 9.2825099069, 4.0058309969, 1.7125653241, 0.69944881917, 0.39671780246, 0.18999201057, 0.095633908659, 0.048138047794532346
+c, 1.3, 0.12728313141, 0.37204531439, 0.83840664097
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GA, 3601.8172624, 1071.1259059, 425.41444813, 188.91335264, 81.572969955, 40.701614156, 20.830424095, 10.862616483, 5.433781231, 2.7269817475, 1.2671120549, 0.50792573864, 0.29878596025, 0.13549723822, 0.06144700222823617
+c, 1.2, 0.22494431413, 0.89209651973
+c, 3.3, 1.7949695091
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GA, 732.46677762, 239.2119019, 100.0696764, 47.245953233, 23.79509726, 12.086229548, 6.0292436849, 3.0174580758, 1.4491487063, 0.60633153225, 0.32125352552, 0.12663534075, 0.04991854797830144
+c, 1.2, 0.22157491216, 0.99937450992
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GA, 178.21306704, 68.036497793, 30.967624276, 14.436011374, 7.1938511634, 3.567171708, 1.7019559187, 0.66570363105, 0.4767775, 0.2299555, 0.1172375, 0.05977083134019408
+c, 1.2, 0.51239277003, 1.4994319
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+g, GA, 49.761740476, 18.543087208, 8.0665105904, 3.6732421183, 1.6727569642, 0.6767872946, 0.3240375, 0.1754375, 0.09498381022643984
+c, 1.4, 0.81987120125, 2.1978832994, 2.1996714006, 1.0464608995
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+h, GA, 0.6560375, 0.3164375, 0.15263257269020442
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, GA, 0.5400375, 0.21601499999999998
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! germanium            (17s,15p,13d,12f,9g,3h,2i) -> [15s,14p,12d,11f,6g,3h,2i]
+s, GE, 22773.560455, 5000.6583126, 1592.2452139, 603.41643582, 250.41055981, 114.46843315, 51.654697985, 25.255879416, 13.67380592, 5.7434289637, 2.9262556348, 1.5862260374, 0.86030144574, 0.47790346047, 0.27942398002, 0.13345046745, 0.06373478490052575
+c, 1.3, 0.10689370951, 0.40343630252, 0.89941456144
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GE, 3613.1361971, 1184.0325771, 491.04618169, 215.29109078, 92.436973173, 45.744468652, 22.542399287, 11.653116676, 5.7496611981, 2.852013026, 1.3725146024, 0.56239598964, 0.33916840648, 0.17149617022, 0.08671484677881254
+c, 1.2, 0.24738330627, 0.82659004942
+c, 3.3, 1.8035616008
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GE, 881.93487526, 284.43526192, 118.23748087, 55.408537003, 27.218693314, 13.517382443, 6.6237790036, 3.2163968722, 1.4726690015, 0.61243873817, 0.37115519054, 0.16829533811, 0.076311261573228
+c, 1.2, 0.20383197014, 0.99994540001
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GE, 195.2125225, 74.13859391, 33.903486061, 15.973799937, 7.9618397197, 3.9598958078, 1.9207992196, 0.82772509433, 0.587123, 0.284667, 0.148612, 0.07758372605184302
+c, 1.2, 0.51632380914, 1.5368421
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+g, GE, 57.617653851, 21.756066833, 9.6355497163, 4.4639705954, 2.0291468281, 0.71829921805, 0.216312, 0.383012, 0.1221655753448978
+c, 1.4, 0.76202455638, 2.1418100989, 2.2905831998, 1.1567759193
+c, 5.5, 0.27588349892
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+h, GE, 0.756712, 0.369312, 0.18024209123682455
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, GE, 0.634812, 0.2539248
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! arsenic              (17s,15p,13d,12f,9g,3h,2i) -> [15s,14p,12d,11f,6g,3h,2i]
+s, AS, 29056.44963, 7789.392902, 3115.0226965, 1219.481519, 499.45157938, 198.66199714, 91.470410452, 45.41096346, 21.655233889, 12.268480573, 5.3458507554, 2.5087512852, 1.2426796504, 0.69509888171, 0.33790127445, 0.15326173778, 0.06951486142092435
+c, 1.3, 0.16649242459, 0.41392519093, 1.0061556994
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AS, 4192.9053911, 1307.4981236, 530.51279605, 234.91478017, 102.88158977, 51.931837631, 27.089778547, 13.915514166, 7.0649308438, 3.6229296791, 1.8016657639, 0.71178910669, 0.42241171171, 0.21074577812, 0.10514335129489932
+c, 1.2, 0.25915947227, 0.97972827799
+c, 3.3, 2.1033761026
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AS, 1031.134648, 329.70319071, 136.47043977, 64.107044288, 31.939071025, 15.926946661, 8.1339315027, 4.1572662315, 2.0135123014, 0.87861210353, 0.45642618036, 0.2005739729, 0.08814112848031447
+c, 1.2, 0.29264503234, 1.5358343
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, AS, 225.95276116, 86.124450875, 39.084595511, 18.270584152, 9.2240269117, 4.6658028807, 2.3111213042, 0.9954822463, 0.7023775, 0.3410545, 0.1805595, 0.09559097751312476
+c, 1.2, 0.54591309923, 1.7642104
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+g, AS, 63.150620247, 23.823207966, 10.543492849, 4.9122517738, 2.2938738353, 0.88962183296, 0.2612595, 0.4511595, 0.15129134228637542
+c, 1.4, 0.8073048042, 2.2988517998, 2.4344827002, 1.162484901
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+h, AS, 0.8744595, 0.4352595, 0.21664906418221772
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, AS, 0.7425595, 0.2970238
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! selenium             (17s,15p,13d,12f,9g,3h,2i) -> [15s,14p,12d,11f,6g,3h,2i]
+s, SE, 30873.02507, 7904.1554521, 3171.5651082, 1274.875977, 528.43449542, 212.59813308, 98.072008257, 49.186849747, 23.997356854, 13.252676402, 5.9868255852, 2.9182860439, 1.4955683712, 0.75072688279, 0.35351881161, 0.16242264083, 0.0746243577082814
+c, 1.3, 0.13468070994, 0.36413588001, 0.80635886003
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, SE, 4356.7664971, 1329.4920349, 534.45381599, 238.28306095, 106.0262289, 53.697607759, 27.988008454, 14.363262772, 7.4733101957, 3.8914374545, 1.9695241232, 0.83036613536, 0.4439438911, 0.23389347966, 0.12322764413293855
+c, 1.2, 0.22553955332, 0.86613662977
+c, 3.3, 1.7937635002
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SE, 977.42423327, 316.14094266, 132.77943941, 63.206698137, 31.67586608, 15.79403544, 8.1919288356, 4.2560754085, 2.129046685, 0.95406220785, 0.45631637367, 0.20584629483, 0.0928581561832854
+c, 1.2, 0.20919371001, 1.0016519
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, SE, 263.6253763, 100.5690344, 45.265127965, 21.309014285, 10.822351629, 5.4668236442, 2.6727579235, 1.1774870115, 0.81028, 0.390285, 0.207381, 0.1101935230946616
+c, 1.2, 0.42235670009, 1.4996628
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+g, SE, 68.201224334, 25.989630238, 11.56344043, 5.3852396665, 2.513455379, 1.0900163972, 0.284281, 0.495381, 0.16313844689441057
+c, 1.4, 0.75718573011, 2.1427906, 2.2731736, 1.0473677
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+h, SE, 0.940181, 0.459281, 0.22436002956983814
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, SE, 0.797781, 0.31911239999999996
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! bromine              (17s,15p,13d,12f,9g,3h,2i) -> [15s,14p,12d,11f,6g,3h,2i]
+s, BR, 40743.582696, 8836.9992943, 2867.8428015, 1125.8702577, 492.27094145, 211.31569981, 97.796262706, 51.175594329, 26.507732538, 14.479718966, 6.6987578947, 3.3777286544, 1.8272648647, 0.85235747352, 0.40687568806, 0.18575840843, 0.08480768774112213
+c, 1.3, 0.082819206326, 0.33024476964, 0.80999790929
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, BR, 4686.8414735, 1415.2446847, 570.46385595, 256.29264007, 114.33739695, 58.454469691, 31.140957959, 16.114624344, 8.6458990993, 4.602331011, 2.3376539826, 1.0026973279, 0.56101662578, 0.29077785173, 0.15071168156408687
+c, 1.2, 0.22460673292, 0.88161114707
+c, 3.3, 1.7969788423
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BR, 974.14446452, 323.93437794, 139.23520401, 67.820638062, 35.194133286, 18.14206967, 9.3549795429, 4.8733310736, 2.4336865424, 1.095088454, 0.5245166714, 0.237586464, 0.10761779549419921
+c, 1.2, 0.22700217966, 1.0066065
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, BR, 273.51648676, 103.48677966, 46.828517033, 22.091170407, 11.306677893, 5.8509213893, 3.0030205846, 1.3599193738, 0.925597, 0.44261, 0.237657, 0.12760861627392062
+c, 1.2, 0.43428435571, 1.5040120998
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+g, BR, 80.344196776, 30.619883456, 13.816587528, 6.6206490273, 3.1841127787, 1.2508674073, 0.340657, 0.581157, 0.1996830316919524
+c, 1.4, 0.66722546688, 2.0668810982, 2.351019901, 1.1997354994
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+h, BR, 1.062457, 0.524657, 0.2590833959859082
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+i, BR, 0.904957, 0.3619828
+c, 1.1, 1.0
+c, 2.2, 1.0
+}
diff --git a/lib/basis_sets/mpro/aug-cc-pvdz-jkfit.1.mpro b/lib/basis_sets/mpro/aug-cc-pvdz-jkfit.1.mpro
new file mode 100644
index 00000000..a3257178
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-cc-pvdz-jkfit.1.mpro
@@ -0,0 +1,713 @@
+!----------------------------------------------------------------------
+!   Basis set: cc-pVDZ-JKFIT + even-tempered diffuse (aug-cc-pVDZ-JKFIT)
+! Description: JK Fitting basis for use with aug-cc-pVDZ
+!        Role: jkfit
+!     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+!----------------------------------------------------------------------
+
+
+spherical
+basis={
+!
+! hydrogen             (5s,4p,3d) -> [5s,4p,3d]
+s, H, 9.5302493327, 1.9174506246, 0.68424049142, 0.2841325571, 0.11798674737392928
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, H, 2.9133232035, 1.2621205398, 0.50199775874, 0.19966535828655183
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+d, H, 2.3135329149, 0.71290724024, 0.2196799232521751
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! boron                (11s,8p,6d,3f) -> [11s,8p,6d,3f]
+s, B, 441.88913157, 92.069629785, 29.978448517, 11.42633079, 4.3808722439, 2.0594033542, 0.90115717578, 0.52455288939, 0.24634725959, 0.12085805961, 0.05929301018815653
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, B, 229.95115195, 36.381694756, 12.119796695, 3.8441129406, 1.1002761183, 0.39733117993, 0.13514765422, 0.0459689280976804
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, B, 9.364337388, 3.1035657986, 1.200683512, 0.40829624602, 0.1318830418, 0.042599305979336775
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, B, 0.723591244336, 0.261591244336, 0.09456993799869882
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! carbon               (11s,8p,6d,3f) -> [11s,8p,6d,3f]
+s, C, 1113.9867719, 369.1623418, 121.79275232, 48.12711454, 20.365074004, 8.0883596856, 2.506865657, 1.243853738, 0.48449899601, 0.19185160296, 0.07596927519239233
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, C, 102.99176249, 28.132594009, 9.8364318173, 3.349054498, 1.4947618613, 0.57690108899, 0.20320063291, 0.07157292298982001
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, C, 10.594068356, 3.5997195366, 1.3355691094, 0.51949764954, 0.199541252, 0.0766446417707261
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, C, 1.194866338369, 0.415866338369, 0.14473988080081857
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! nitrogen             (11s,8p,6d,3f) -> [11s,8p,6d,3f]
+s, N, 1102.8622453, 370.98041153, 136.73555938, 50.755871924, 20.535656095, 7.8318737184, 3.4784063855, 1.4552856603, 0.63068989071, 0.27276596483, 0.11796807379595611
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, N, 93.540954073, 29.524019527, 10.917502987, 4.3449288991, 1.821691264, 0.75792424494, 0.28241469033, 0.10523222848017447
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, N, 16.419378926, 5.0104049385, 1.9793971884, 0.78495771518, 0.28954065963, 0.1068003944132856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, N, 1.79354239843, 0.60854239843, 0.20647621768579574
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! oxygen               (11s,8p,6d,3f) -> [11s,8p,6d,3f]
+s, O, 1517.8667506, 489.67952008, 176.72118665, 63.792233137, 25.36649913, 9.91354912, 4.4645306584, 1.8017743661, 0.80789710965, 0.33864326862, 0.14194785698802564
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, O, 120.16030921, 34.409622474, 12.58114861, 5.0663824249, 2.0346927092, 0.86092967212, 0.36681356726, 0.15628708997179513
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, O, 19.043062805, 5.8060381104, 2.189184158, 0.87794613558, 0.356236467, 0.1445469320698187
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, O, 2.493914788135, 0.824914788135, 0.27285792238021567
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! fluorine             (11s,8p,6d,3f) -> [11s,8p,6d,3f]
+s, F, 1885.0661216, 623.75582297, 227.92405029, 82.184178773, 32.628937583, 12.783279578, 5.6589257943, 2.3208306681, 1.0191520908, 0.42196699118, 0.17471007836105612
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, F, 153.72069768, 45.390450866, 16.785845772, 6.72938578, 2.6694607033, 1.1049787101, 0.45727703601, 0.18923648550945132
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, F, 24.869685349, 7.5554441579, 2.8268499237, 1.1123341279, 0.43877754231, 0.1730826437907442
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, F, 3.33539640054, 1.08339640054, 0.35190652616672446
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! aluminium            (14s,12p,10d,4f) -> [14s,12p,10d,4f]
+s, AL, 3155.1928168, 804.81824843, 278.28716279, 106.73947034, 44.726054551, 19.985981625, 8.2139836406, 4.1826731629, 2.0606294398, 1.1394540102, 0.35321611272, 0.21512052497, 0.091001117213, 0.038495644872422255
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AL, 472.16397028, 132.20329132, 50.460166539, 21.131124313, 10.457955077, 4.9925589436, 2.460922082, 1.0708266153, 0.41862242427, 0.24418454353, 0.11824752523, 0.05726192584053392
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, AL, 95.374390967, 31.137715102, 13.032465301, 6.0372010623, 2.935732996, 1.417555859, 0.53387157197, 0.25545669081, 0.10843455615, 0.04602757880470918
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, AL, 1.371889973133925, 0.39196856375255, 0.16796856375255, 0.07197882947293094
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! silicon              (14s,12p,10d,4f) -> [14s,12p,10d,4f]
+s, SI, 3966.7823006, 913.6524013, 309.47572532, 121.48371896, 51.949842541, 22.531415259, 8.6118544488, 4.0353794583, 1.5605354258, 0.82658343937, 0.48403471116, 0.28757870174, 0.1318818761, 0.06048024119456736
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SI, 629.30680737, 255.71500914, 109.29630664, 45.943769765, 19.784226943, 9.7746090299, 4.6426781657, 2.0449974109, 0.82208144153, 0.4097874146, 0.18451465956, 0.08308127184866135
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, SI, 181.67344614, 59.654414923, 25.353983605, 11.71897353, 5.4455778078, 2.4659440013, 1.0365292729, 0.41097001308, 0.16950067844, 0.06990894487970237
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, SI, 1.956074562169, 0.558878446334, 0.236878446334, 0.10040000416132726
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! phosphorus           (14s,12p,10d,4f) -> [14s,12p,10d,4f]
+s, P, 5107.3657113, 1086.7632676, 350.63674043, 136.6570875, 58.99220854, 25.65212418, 9.8584341771, 4.6827641188, 1.9275606994, 1.0059954069, 0.58812473497, 0.34131983819, 0.18002999045, 0.09495726247058987
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, P, 575.56255465, 162.6403613, 62.433891596, 26.387393492, 13.077885117, 6.2324334253, 2.696417197, 1.5942218913, 0.88999472624, 0.48955078641, 0.23083290253, 0.10884229046217717
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, P, 202.19451071, 60.141584369, 24.11676287, 11.029586263, 5.3635229003, 2.6589552243, 1.1768422272, 0.49537300028, 0.21042978214, 0.08938858836969123
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, P, 2.6399317553, 0.7542662158155, 0.3182662158155, 0.13429394291510421
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! sulfur               (14s,12p,10d,4f) -> [14s,12p,10d,4f]
+s, S, 6402.4580816, 1704.9249408, 598.09038904, 225.90920364, 94.426261909, 37.22242084, 18.259106532, 8.7937857291, 4.4619424717, 2.2735987703, 0.78075394724, 0.48191153763, 0.21573555055, 0.09657753371085563
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, S, 796.16481618, 226.17928266, 85.598645757, 36.268978384, 16.325207, 7.6145421568, 3.3388129956, 1.8665221526, 0.94025159837, 0.51521255747, 0.26318380469, 0.13444104583017139
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, S, 190.55658672, 60.34680143, 25.141967063, 12.146768196, 6.2993488132, 3.0706106656, 1.2911977798, 0.56678602865, 0.24192419172, 0.10326174531644448
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, S, 3.3096133, 0.945603800315, 0.395603800315, 0.16550522192437916
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! chlorine             (14s,12p,10d,4f) -> [14s,12p,10d,4f]
+s, CL, 7082.7970581, 2109.3095076, 768.41281873, 284.79255416, 116.55331731, 46.394820985, 21.95630339, 9.9930272138, 4.7199459556, 2.6573396159, 1.0813481129, 0.53154679199, 0.23367039059, 0.10272256791178298
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, CL, 973.73528509, 278.99109347, 105.88644516, 45.231846876, 20.289166152, 9.5829383791, 4.4641678563, 2.362561212, 1.1491964243, 0.60310217244, 0.30590911334, 0.1551650614121687
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, CL, 204.38030063, 63.693893315, 25.726668979, 11.602467273, 5.4574541509, 2.8838397619, 1.3394023625, 0.61649222177, 0.27470143212, 0.12240361539700301
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, CL, 4.2040664, 1.20116183076, 0.49916183076, 0.2074346078163544
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! gallium              (17s,15p,13d,11f) -> [15s,14p,12d,10f]
+s, GA, 24344.920346, 6136.1607523, 2311.6328454, 932.05057879, 397.08423414, 159.60330393, 72.784878875, 36.113765239, 16.243503918, 9.2825099069, 4.0058309969, 1.7125653241, 0.69944881917, 0.39671780246, 0.18999201057, 0.095633908659, 0.048138047794532346
+c, 1.3, 0.12728313141, 0.37204531439, 0.83840664097
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GA, 3601.8172624, 1071.1259059, 425.41444813, 188.91335264, 81.572969955, 40.701614156, 20.830424095, 10.862616483, 5.433781231, 2.7269817475, 1.2671120549, 0.50792573864, 0.29878596025, 0.13549723822, 0.06144700222823617
+c, 1.2, 0.22494431413, 0.89209651973
+c, 3.3, 1.7949695091
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GA, 732.46677762, 239.2119019, 100.0696764, 47.245953233, 23.79509726, 12.086229548, 6.0292436849, 3.0174580758, 1.4491487063, 0.60633153225, 0.32125352552, 0.12663534075, 0.04991854797830144
+c, 1.2, 0.22157491216, 0.99937450992
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GA, 178.21306704, 68.036497793, 30.967624276, 14.436011374, 7.1938511634, 3.567171708, 1.7019559187, 0.66570363105, 0.3736281934325, 0.1813212834325, 0.08799498646921211
+c, 1.2, 0.51239277003, 1.4994319
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+!
+! germanium            (17s,15p,13d,11f) -> [15s,14p,12d,10f]
+s, GE, 22773.560455, 5000.6583126, 1592.2452139, 603.41643582, 250.41055981, 114.46843315, 51.654697985, 25.255879416, 13.67380592, 5.7434289637, 2.9262556348, 1.5862260374, 0.86030144574, 0.47790346047, 0.27942398002, 0.13345046745, 0.06373478490052575
+c, 1.3, 0.10689370951, 0.40343630252, 0.89941456144
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GE, 3613.1361971, 1184.0325771, 491.04618169, 215.29109078, 92.436973173, 45.744468652, 22.542399287, 11.653116676, 5.7496611981, 2.852013026, 1.3725146024, 0.56239598964, 0.33916840648, 0.17149617022, 0.08671484677881254
+c, 1.2, 0.24738330627, 0.82659004942
+c, 3.3, 1.8035616008
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GE, 881.93487526, 284.43526192, 118.23748087, 55.408537003, 27.218693314, 13.517382443, 6.6237790036, 3.2163968722, 1.4726690015, 0.61243873817, 0.37115519054, 0.16829533811, 0.076311261573228
+c, 1.2, 0.20383197014, 0.99994540001
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GE, 195.2125225, 74.13859391, 33.903486061, 15.973799937, 7.9618397197, 3.9598958078, 1.9207992196, 0.82772509433, 0.444466079812, 0.221101849812, 0.10998820879866918
+c, 1.2, 0.51632380914, 1.5368421
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+!
+! arsenic              (17s,15p,13d,11f) -> [15s,14p,12d,10f]
+s, AS, 29056.44963, 7789.392902, 3115.0226965, 1219.481519, 499.45157938, 198.66199714, 91.470410452, 45.41096346, 21.655233889, 12.268480573, 5.3458507554, 2.5087512852, 1.2426796504, 0.69509888171, 0.33790127445, 0.15326173778, 0.06951486142092435
+c, 1.3, 0.16649242459, 0.41392519093, 1.0061556994
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AS, 4192.9053911, 1307.4981236, 530.51279605, 234.91478017, 102.88158977, 51.931837631, 27.089778547, 13.915514166, 7.0649308438, 3.6229296791, 1.8016657639, 0.71178910669, 0.42241171171, 0.21074577812, 0.10514335129489932
+c, 1.2, 0.25915947227, 0.97972827799
+c, 3.3, 2.1033761026
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AS, 1031.134648, 329.70319071, 136.47043977, 64.107044288, 31.939071025, 15.926946661, 8.1339315027, 4.1572662315, 2.0135123014, 0.87861210353, 0.45642618036, 0.2005739729, 0.08814112848031447
+c, 1.2, 0.29264503234, 1.5358343
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, AS, 225.95276116, 86.124450875, 39.084595511, 18.270584152, 9.2240269117, 4.6658028807, 2.3111213042, 0.9954822463, 0.4734128881195, 0.2123816281195, 0.09527825941085036
+c, 1.2, 0.54591309923, 1.7642104
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+!
+! selenium             (17s,15p,13d,11f) -> [15s,14p,12d,10f]
+s, SE, 30873.02507, 7904.1554521, 3171.5651082, 1274.875977, 528.43449542, 212.59813308, 98.072008257, 49.186849747, 23.997356854, 13.252676402, 5.9868255852, 2.9182860439, 1.4955683712, 0.75072688279, 0.35351881161, 0.16242264083, 0.0746243577082814
+c, 1.3, 0.13468070994, 0.36413588001, 0.80635886003
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, SE, 4356.7664971, 1329.4920349, 534.45381599, 238.28306095, 106.0262289, 53.697607759, 27.988008454, 14.363262772, 7.4733101957, 3.8914374545, 1.9695241232, 0.83036613536, 0.4439438911, 0.23389347966, 0.12322764413293855
+c, 1.2, 0.22553955332, 0.86613662977
+c, 3.3, 1.7937635002
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SE, 977.42423327, 316.14094266, 132.77943941, 63.206698137, 31.67586608, 15.79403544, 8.1919288356, 4.2560754085, 2.129046685, 0.95406220785, 0.45631637367, 0.20584629483, 0.0928581561832854
+c, 1.2, 0.20919371001, 1.0016519
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, SE, 263.6253763, 100.5690344, 45.265127965, 21.309014285, 10.822351629, 5.4668236442, 2.6727579235, 1.1774870115, 0.4910105163145, 0.1995259863145, 0.0810789543034445
+c, 1.2, 0.42235670009, 1.4996628
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+!
+! bromine              (17s,15p,13d,11f) -> [15s,14p,12d,10f]
+s, BR, 40743.582696, 8836.9992943, 2867.8428015, 1125.8702577, 492.27094145, 211.31569981, 97.796262706, 51.175594329, 26.507732538, 14.479718966, 6.6987578947, 3.3777286544, 1.8272648647, 0.85235747352, 0.40687568806, 0.18575840843, 0.08480768774112213
+c, 1.3, 0.082819206326, 0.33024476964, 0.80999790929
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, BR, 4686.8414735, 1415.2446847, 570.46385595, 256.29264007, 114.33739695, 58.454469691, 31.140957959, 16.114624344, 8.6458990993, 4.602331011, 2.3376539826, 1.0026973279, 0.56101662578, 0.29077785173, 0.15071168156408687
+c, 1.2, 0.22460673292, 0.88161114707
+c, 3.3, 1.7969788423
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BR, 974.14446452, 323.93437794, 139.23520401, 67.820638062, 35.194133286, 18.14206967, 9.3549795429, 4.8733310736, 2.4336865424, 1.095088454, 0.5245166714, 0.237586464, 0.10761779549419921
+c, 1.2, 0.22700217966, 1.0066065
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, BR, 273.51648676, 103.48677966, 46.828517033, 22.091170407, 11.306677893, 5.8509213893, 3.0030205846, 1.3599193738, 0.70214238671, 0.35380073671, 0.17827575099555798
+c, 1.2, 0.43428435571, 1.5040120998
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+}
diff --git a/lib/basis_sets/mpro/aug-cc-pvqz-jkfit.1.mpro b/lib/basis_sets/mpro/aug-cc-pvqz-jkfit.1.mpro
new file mode 100644
index 00000000..af068088
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-cc-pvqz-jkfit.1.mpro
@@ -0,0 +1,846 @@
+!----------------------------------------------------------------------
+!   Basis set: cc-pVQZ-JKFIT + even-tempered diffuse (aug-cc-pVQZ-JKFIT)
+! Description: JK Fitting basis for use with aug-cc-pVQZ
+!        Role: jkfit
+!     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+!----------------------------------------------------------------------
+
+
+spherical
+basis={
+!
+! hydrogen             (5s,4p,4d,3f,2g) -> [5s,4p,4d,3f,2g]
+s, H, 9.5302493327, 1.9174506246, 0.68424049142, 0.2841325571, 0.11798674737392928
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, H, 2.9133232035, 1.2621205398, 0.50199775874, 0.19966535828655183
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+d, H, 2.8832083931, 1.2801701725, 0.5251131777, 0.21539624599728108
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+f, H, 2.7489448439, 1.1900885456, 0.5152197758755197
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, H, 1.4752662714, 0.59010650856
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! boron                (11s,8p,6d,4f,3g,2h) -> [11s,8p,6d,4f,3g,2h]
+s, B, 441.88913157, 92.069629785, 29.978448517, 11.42633079, 4.3808722439, 2.0594033542, 0.90115717578, 0.52455288939, 0.24634725959, 0.12085805961, 0.05929301018815653
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, B, 229.95115195, 36.381694756, 12.119796695, 3.8441129406, 1.1002761183, 0.39733117993, 0.13514765422, 0.0459689280976804
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, B, 9.364337388, 3.1035657986, 1.200683512, 0.40829624602, 0.1318830418, 0.042599305979336775
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, B, 1.179285, 0.471285, 0.214285, 0.09743162041015521
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, B, 0.951285, 0.380285, 0.1520224551264868
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, B, 0.742285, 0.296914
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! carbon               (11s,8p,6d,4f,3g,2h) -> [11s,8p,6d,4f,3g,2h]
+s, C, 1113.9867719, 369.1623418, 121.79275232, 48.12711454, 20.365074004, 8.0883596856, 2.506865657, 1.243853738, 0.48449899601, 0.19185160296, 0.07596927519239233
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, C, 102.99176249, 28.132594009, 9.8364318173, 3.349054498, 1.4947618613, 0.57690108899, 0.20320063291, 0.07157292298982001
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, C, 10.594068356, 3.5997195366, 1.3355691094, 0.51949764954, 0.199541252, 0.0766446417707261
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, C, 1.9539, 0.7549, 0.3339, 0.14768738905815337
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, C, 1.5249, 0.5909, 0.22897423437602465
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, C, 1.1169, 0.44676
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! nitrogen             (11s,8p,6d,4f,3g,2h) -> [11s,8p,6d,4f,3g,2h]
+s, N, 1102.8622453, 370.98041153, 136.73555938, 50.755871924, 20.535656095, 7.8318737184, 3.4784063855, 1.4552856603, 0.63068989071, 0.27276596483, 0.11796807379595611
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, N, 93.540954073, 29.524019527, 10.917502987, 4.3449288991, 1.821691264, 0.75792424494, 0.28241469033, 0.10523222848017447
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, N, 16.419378926, 5.0104049385, 1.9793971884, 0.78495771518, 0.28954065963, 0.1068003944132856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, N, 2.986, 1.117, 0.484, 0.20971888988361684
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, N, 2.176, 0.834, 0.3196488970588235
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, N, 1.576, 0.6304000000000001
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! oxygen               (11s,8p,6d,4f,3g,2h) -> [11s,8p,6d,4f,3g,2h]
+s, O, 1517.8667506, 489.67952008, 176.72118665, 63.792233137, 25.36649913, 9.91354912, 4.4645306584, 1.8017743661, 0.80789710965, 0.33864326862, 0.14194785698802564
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, O, 120.16030921, 34.409622474, 12.58114861, 5.0663824249, 2.0346927092, 0.86092967212, 0.36681356726, 0.15628708997179513
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, O, 19.043062805, 5.8060381104, 2.189184158, 0.87794613558, 0.356236467, 0.1445469320698187
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, O, 3.96585, 1.49085, 0.63485, 0.2703387480296475
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, O, 2.85685, 1.04985, 0.38580430281603856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, O, 2.03685, 0.8147399999999999
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! fluorine             (11s,8p,6d,4f,3g,2h) -> [11s,8p,6d,4f,3g,2h]
+s, F, 1885.0661216, 623.75582297, 227.92405029, 82.184178773, 32.628937583, 12.783279578, 5.6589257943, 2.3208306681, 1.0191520908, 0.42196699118, 0.17471007836105612
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, F, 153.72069768, 45.390450866, 16.785845772, 6.72938578, 2.6694607033, 1.1049787101, 0.45727703601, 0.18923648550945132
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, F, 24.869685349, 7.5554441579, 2.8268499237, 1.1123341279, 0.43877754231, 0.1730826437907442
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, F, 5.25415, 1.96515, 0.82615, 0.3473138551764497
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, F, 3.80215, 1.38815, 0.5068081013374012
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, F, 2.61615, 1.0464600000000002
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! aluminium            (14s,12p,10d,5f,3g,2h) -> [14s,12p,10d,5f,3g,2h]
+s, AL, 3155.1928168, 804.81824843, 278.28716279, 106.73947034, 44.726054551, 19.985981625, 8.2139836406, 4.1826731629, 2.0606294398, 1.1394540102, 0.35321611272, 0.21512052497, 0.091001117213, 0.038495644872422255
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AL, 472.16397028, 132.20329132, 50.460166539, 21.131124313, 10.457955077, 4.9925589436, 2.460922082, 1.0708266153, 0.41862242427, 0.24418454353, 0.11824752523, 0.05726192584053392
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, AL, 95.374390967, 31.137715102, 13.032465301, 6.0372010623, 2.935732996, 1.417555859, 0.53387157197, 0.25545669081, 0.10843455615, 0.04602757880470918
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, AL, 1.371889973133925, 0.53905, 0.24405, 0.12545, 0.06448556648227824
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, AL, 0.44605, 0.19905, 0.08882614617195382
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, AL, 0.40205, 0.16082000000000002
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! silicon              (14s,12p,10d,5f,3g,2h) -> [14s,12p,10d,5f,3g,2h]
+s, SI, 3966.7823006, 913.6524013, 309.47572532, 121.48371896, 51.949842541, 22.531415259, 8.6118544488, 4.0353794583, 1.5605354258, 0.82658343937, 0.48403471116, 0.28757870174, 0.1318818761, 0.06048024119456736
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SI, 629.30680737, 255.71500914, 109.29630664, 45.943769765, 19.784226943, 9.7746090299, 4.6426781657, 2.0449974109, 0.82208144153, 0.4097874146, 0.18451465956, 0.08308127184866135
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, SI, 181.67344614, 59.654414923, 25.353983605, 11.71897353, 5.4455778078, 2.4659440013, 1.0365292729, 0.41097001308, 0.16950067844, 0.06990894487970237
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, SI, 1.956074562169, 0.82397, 0.36597, 0.18397, 0.09248015110528185
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, SI, 0.60497, 0.27597, 0.12588961584871977
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, SI, 0.52497, 0.209988
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! phosphorus           (14s,12p,10d,5f,3g,2h) -> [14s,12p,10d,5f,3g,2h]
+s, P, 5107.3657113, 1086.7632676, 350.63674043, 136.6570875, 58.99220854, 25.65212418, 9.8584341771, 4.6827641188, 1.9275606994, 1.0059954069, 0.58812473497, 0.34131983819, 0.18002999045, 0.09495726247058987
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, P, 575.56255465, 162.6403613, 62.433891596, 26.387393492, 13.077885117, 6.2324334253, 2.696417197, 1.5942218913, 0.88999472624, 0.48955078641, 0.23083290253, 0.10884229046217717
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, P, 202.19451071, 60.141584369, 24.11676287, 11.029586263, 5.3635229003, 2.6589552243, 1.1768422272, 0.49537300028, 0.21042978214, 0.08938858836969123
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, P, 2.6399317553, 1.121145, 0.498145, 0.250145, 0.1256110590791838
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, P, 0.788145, 0.365145, 0.16917048388938583
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, P, 0.682145, 0.272858
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! sulfur               (14s,12p,10d,5f,3g,2h) -> [14s,12p,10d,5f,3g,2h]
+s, S, 6402.4580816, 1704.9249408, 598.09038904, 225.90920364, 94.426261909, 37.22242084, 18.259106532, 8.7937857291, 4.4619424717, 2.2735987703, 0.78075394724, 0.48191153763, 0.21573555055, 0.09657753371085563
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, S, 796.16481618, 226.17928266, 85.598645757, 36.268978384, 16.325207, 7.6145421568, 3.3388129956, 1.8665221526, 0.94025159837, 0.51521255747, 0.26318380469, 0.13444104583017139
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, S, 190.55658672, 60.34680143, 25.141967063, 12.146768196, 6.2993488132, 3.0706106656, 1.2911977798, 0.56678602865, 0.24192419172, 0.10326174531644448
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, S, 3.3096133, 1.35367, 0.60767, 0.30667, 0.1547657262988135
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, S, 0.97267, 0.43867, 0.1978382893478775
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, S, 0.78667, 0.314668
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! chlorine             (14s,12p,10d,5f,3g,2h) -> [14s,12p,10d,5f,3g,2h]
+s, CL, 7082.7970581, 2109.3095076, 768.41281873, 284.79255416, 116.55331731, 46.394820985, 21.95630339, 9.9930272138, 4.7199459556, 2.6573396159, 1.0813481129, 0.53154679199, 0.23367039059, 0.10272256791178298
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, CL, 973.73528509, 278.99109347, 105.88644516, 45.231846876, 20.289166152, 9.5829383791, 4.4641678563, 2.362561212, 1.1491964243, 0.60310217244, 0.30590911334, 0.1551650614121687
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, CL, 204.38030063, 63.693893315, 25.726668979, 11.602467273, 5.4574541509, 2.8838397619, 1.3394023625, 0.61649222177, 0.27470143212, 0.12240361539700301
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, CL, 4.2040664, 1.67555, 0.75255, 0.37855, 0.1904193774500033
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, CL, 1.21355, 0.54755, 0.24705286349964978
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+h, CL, 0.95155, 0.38062
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! gallium              (17s,15p,13d,11f,8g,2h) -> [15s,14p,12d,10f,5g,2h]
+s, GA, 24344.920346, 6136.1607523, 2311.6328454, 932.05057879, 397.08423414, 159.60330393, 72.784878875, 36.113765239, 16.243503918, 9.2825099069, 4.0058309969, 1.7125653241, 0.69944881917, 0.39671780246, 0.18999201057, 0.095633908659, 0.048138047794532346
+c, 1.3, 0.12728313141, 0.37204531439, 0.83840664097
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GA, 3601.8172624, 1071.1259059, 425.41444813, 188.91335264, 81.572969955, 40.701614156, 20.830424095, 10.862616483, 5.433781231, 2.7269817475, 1.2671120549, 0.50792573864, 0.29878596025, 0.13549723822, 0.06144700222823617
+c, 1.2, 0.22494431413, 0.89209651973
+c, 3.3, 1.7949695091
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GA, 732.46677762, 239.2119019, 100.0696764, 47.245953233, 23.79509726, 12.086229548, 6.0292436849, 3.0174580758, 1.4491487063, 0.60633153225, 0.32125352552, 0.12663534075, 0.04991854797830144
+c, 1.2, 0.22157491216, 0.99937450992
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GA, 178.21306704, 68.036497793, 30.967624276, 14.436011374, 7.1938511634, 3.567171708, 1.7019559187, 0.66570363105, 0.256759, 0.127276, 0.06309099262732756
+c, 1.2, 0.51239277003, 1.4994319
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GA, 49.761740476, 18.543087208, 8.0665105904, 3.6732421183, 1.6727569642, 0.6767872946, 0.225476, 0.07511876623813914
+c, 1.4, 0.81987120125, 2.1978832994, 2.1996714006, 1.0464608995
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, GA, 0.447676, 0.17907040000000002
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! germanium            (17s,15p,13d,11f,8g,2h) -> [15s,14p,12d,10f,5g,2h]
+s, GE, 22773.560455, 5000.6583126, 1592.2452139, 603.41643582, 250.41055981, 114.46843315, 51.654697985, 25.255879416, 13.67380592, 5.7434289637, 2.9262556348, 1.5862260374, 0.86030144574, 0.47790346047, 0.27942398002, 0.13345046745, 0.06373478490052575
+c, 1.3, 0.10689370951, 0.40343630252, 0.89941456144
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GE, 3613.1361971, 1184.0325771, 491.04618169, 215.29109078, 92.436973173, 45.744468652, 22.542399287, 11.653116676, 5.7496611981, 2.852013026, 1.3725146024, 0.56239598964, 0.33916840648, 0.17149617022, 0.08671484677881254
+c, 1.2, 0.24738330627, 0.82659004942
+c, 3.3, 1.8035616008
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GE, 881.93487526, 284.43526192, 118.23748087, 55.408537003, 27.218693314, 13.517382443, 6.6237790036, 3.2163968722, 1.4726690015, 0.61243873817, 0.37115519054, 0.16829533811, 0.076311261573228
+c, 1.2, 0.20383197014, 0.99994540001
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GE, 195.2125225, 74.13859391, 33.903486061, 15.973799937, 7.9618397197, 3.9598958078, 1.9207992196, 0.82772509433, 0.325337, 0.165624, 0.08431659902193725
+c, 1.2, 0.51632380914, 1.5368421
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GE, 57.617653851, 21.756066833, 9.6355497163, 4.4639705954, 2.0291468281, 0.71829921805, 0.278324, 0.10784398343951393
+c, 1.4, 0.76202455638, 2.1418100989, 2.2905831998, 1.1567759193
+c, 5.5, 0.27588349892
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, GE, 0.527424, 0.2109696
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! arsenic              (17s,15p,13d,11f,8g,2h) -> [15s,14p,12d,10f,5g,2h]
+s, AS, 29056.44963, 7789.392902, 3115.0226965, 1219.481519, 499.45157938, 198.66199714, 91.470410452, 45.41096346, 21.655233889, 12.268480573, 5.3458507554, 2.5087512852, 1.2426796504, 0.69509888171, 0.33790127445, 0.15326173778, 0.06951486142092435
+c, 1.3, 0.16649242459, 0.41392519093, 1.0061556994
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AS, 4192.9053911, 1307.4981236, 530.51279605, 234.91478017, 102.88158977, 51.931837631, 27.089778547, 13.915514166, 7.0649308438, 3.6229296791, 1.8016657639, 0.71178910669, 0.42241171171, 0.21074577812, 0.10514335129489932
+c, 1.2, 0.25915947227, 0.97972827799
+c, 3.3, 2.1033761026
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AS, 1031.134648, 329.70319071, 136.47043977, 64.107044288, 31.939071025, 15.926946661, 8.1339315027, 4.1572662315, 2.0135123014, 0.87861210353, 0.45642618036, 0.2005739729, 0.08814112848031447
+c, 1.2, 0.29264503234, 1.5358343
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, AS, 225.95276116, 86.124450875, 39.084595511, 18.270584152, 9.2240269117, 4.6658028807, 2.3111213042, 0.9954822463, 0.3937505, 0.2046255, 0.1063404243302548
+c, 1.2, 0.54591309923, 1.7642104
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, AS, 63.150620247, 23.823207966, 10.543492849, 4.9122517738, 2.2938738353, 0.88962183296, 0.3386255, 0.12889435151194834
+c, 1.4, 0.8073048042, 2.2988517998, 2.4344827002, 1.162484901
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, AS, 0.6211255, 0.2484502
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! selenium             (17s,15p,13d,11f,8g,2h) -> [15s,14p,12d,10f,5g,2h]
+s, SE, 30873.02507, 7904.1554521, 3171.5651082, 1274.875977, 528.43449542, 212.59813308, 98.072008257, 49.186849747, 23.997356854, 13.252676402, 5.9868255852, 2.9182860439, 1.4955683712, 0.75072688279, 0.35351881161, 0.16242264083, 0.0746243577082814
+c, 1.3, 0.13468070994, 0.36413588001, 0.80635886003
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, SE, 4356.7664971, 1329.4920349, 534.45381599, 238.28306095, 106.0262289, 53.697607759, 27.988008454, 14.363262772, 7.4733101957, 3.8914374545, 1.9695241232, 0.83036613536, 0.4439438911, 0.23389347966, 0.12322764413293855
+c, 1.2, 0.22553955332, 0.86613662977
+c, 3.3, 1.7937635002
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SE, 977.42423327, 316.14094266, 132.77943941, 63.206698137, 31.67586608, 15.79403544, 8.1919288356, 4.2560754085, 2.129046685, 0.95406220785, 0.45631637367, 0.20584629483, 0.0928581561832854
+c, 1.2, 0.20919371001, 1.0016519
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, SE, 263.6253763, 100.5690344, 45.265127965, 21.309014285, 10.822351629, 5.4668236442, 2.6727579235, 1.1774870115, 0.4558765, 0.2385165, 0.124792834840686
+c, 1.2, 0.42235670009, 1.4996628
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, SE, 68.201224334, 25.989630238, 11.56344043, 5.3852396665, 2.513455379, 1.0900163972, 0.3695165, 0.12526641261819177
+c, 1.4, 0.75718573011, 2.1427906, 2.2731736, 1.0473677
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, SE, 0.6585165, 0.2634066
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! bromine              (17s,15p,13d,11f,8g,2h) -> [15s,14p,12d,10f,5g,2h]
+s, BR, 40743.582696, 8836.9992943, 2867.8428015, 1125.8702577, 492.27094145, 211.31569981, 97.796262706, 51.175594329, 26.507732538, 14.479718966, 6.6987578947, 3.3777286544, 1.8272648647, 0.85235747352, 0.40687568806, 0.18575840843, 0.08480768774112213
+c, 1.3, 0.082819206326, 0.33024476964, 0.80999790929
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, BR, 4686.8414735, 1415.2446847, 570.46385595, 256.29264007, 114.33739695, 58.454469691, 31.140957959, 16.114624344, 8.6458990993, 4.602331011, 2.3376539826, 1.0026973279, 0.56101662578, 0.29077785173, 0.15071168156408687
+c, 1.2, 0.22460673292, 0.88161114707
+c, 3.3, 1.7969788423
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BR, 974.14446452, 323.93437794, 139.23520401, 67.820638062, 35.194133286, 18.14206967, 9.3549795429, 4.8733310736, 2.4336865424, 1.095088454, 0.5245166714, 0.237586464, 0.10761779549419921
+c, 1.2, 0.22700217966, 1.0066065
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, BR, 273.51648676, 103.48677966, 46.828517033, 22.091170407, 11.306677893, 5.8509213893, 3.0030205846, 1.3599193738, 0.52177350000045, 0.27654350000045, 0.14656993387443584
+c, 1.2, 0.43428435571, 1.5040120998
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, BR, 80.344196776, 30.619883456, 13.816587528, 6.6206490273, 3.1841127787, 1.2508674073, 0.43934350000045, 0.15431108834251694
+c, 1.4, 0.66722546688, 2.0668810982, 2.351019901, 1.1997354994
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, BR, 0.74774350000045, 0.29909740000018
+c, 1.1, 1.0
+c, 2.2, 1.0
+}
diff --git a/lib/basis_sets/mpro/aug-cc-pvtz-jkfit.1.mpro b/lib/basis_sets/mpro/aug-cc-pvtz-jkfit.1.mpro
new file mode 100644
index 00000000..69057826
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-cc-pvtz-jkfit.1.mpro
@@ -0,0 +1,776 @@
+!----------------------------------------------------------------------
+!   Basis set: cc-pVTZ-JKFIT + even-tempered diffuse (aug-cc-pVTZ-JKFIT)
+! Description: JK Fitting basis for use with aug-cc-pVTZ
+!        Role: jkfit
+!     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+!----------------------------------------------------------------------
+
+
+spherical
+basis={
+!
+! hydrogen             (5s,4p,3d,2f) -> [5s,4p,3d,2f]
+s, H, 9.5302493327, 1.9174506246, 0.68424049142, 0.2841325571, 0.11798674737392928
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, H, 2.9133232035, 1.2621205398, 0.50199775874, 0.19966535828655183
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+d, H, 2.3135329149, 0.71290724024, 0.2196799232521751
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+f, H, 1.6565726132, 0.66262904528
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! boron                (11s,8p,6d,3f,2g) -> [11s,8p,6d,3f,2g]
+s, B, 441.88913157, 92.069629785, 29.978448517, 11.42633079, 4.3808722439, 2.0594033542, 0.90115717578, 0.52455288939, 0.24634725959, 0.12085805961, 0.05929301018815653
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, B, 229.95115195, 36.381694756, 12.119796695, 3.8441129406, 1.1002761183, 0.39733117993, 0.13514765422, 0.0459689280976804
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, B, 9.364337388, 3.1035657986, 1.200683512, 0.40829624602, 0.1318830418, 0.042599305979336775
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, B, 0.723591244336, 0.261591244336, 0.09456993799869882
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, B, 0.552591244336, 0.2210364977344
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! carbon               (11s,8p,6d,3f,2g) -> [11s,8p,6d,3f,2g]
+s, C, 1113.9867719, 369.1623418, 121.79275232, 48.12711454, 20.365074004, 8.0883596856, 2.506865657, 1.243853738, 0.48449899601, 0.19185160296, 0.07596927519239233
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, C, 102.99176249, 28.132594009, 9.8364318173, 3.349054498, 1.4947618613, 0.57690108899, 0.20320063291, 0.07157292298982001
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, C, 10.594068356, 3.5997195366, 1.3355691094, 0.51949764954, 0.199541252, 0.0766446417707261
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, C, 1.194866338369, 0.415866338369, 0.14473988080081857
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, C, 0.858866338369, 0.3435465353476
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! nitrogen             (11s,8p,6d,3f,2g) -> [11s,8p,6d,3f,2g]
+s, N, 1102.8622453, 370.98041153, 136.73555938, 50.755871924, 20.535656095, 7.8318737184, 3.4784063855, 1.4552856603, 0.63068989071, 0.27276596483, 0.11796807379595611
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, N, 93.540954073, 29.524019527, 10.917502987, 4.3449288991, 1.821691264, 0.75792424494, 0.28241469033, 0.10523222848017447
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, N, 16.419378926, 5.0104049385, 1.9793971884, 0.78495771518, 0.28954065963, 0.1068003944132856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, N, 1.79354239843, 0.60854239843, 0.20647621768579574
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, N, 1.23254239843, 0.49301695937199996
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! oxygen               (11s,8p,6d,3f,2g) -> [11s,8p,6d,3f,2g]
+s, O, 1517.8667506, 489.67952008, 176.72118665, 63.792233137, 25.36649913, 9.91354912, 4.4645306584, 1.8017743661, 0.80789710965, 0.33864326862, 0.14194785698802564
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, O, 120.16030921, 34.409622474, 12.58114861, 5.0663824249, 2.0346927092, 0.86092967212, 0.36681356726, 0.15628708997179513
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, O, 19.043062805, 5.8060381104, 2.189184158, 0.87794613558, 0.356236467, 0.1445469320698187
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, O, 2.493914788135, 0.824914788135, 0.27285792238021567
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, O, 1.607914788135, 0.643165915254
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! fluorine             (11s,8p,6d,3f,2g) -> [11s,8p,6d,3f,2g]
+s, F, 1885.0661216, 623.75582297, 227.92405029, 82.184178773, 32.628937583, 12.783279578, 5.6589257943, 2.3208306681, 1.0191520908, 0.42196699118, 0.17471007836105612
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, F, 153.72069768, 45.390450866, 16.785845772, 6.72938578, 2.6694607033, 1.1049787101, 0.45727703601, 0.18923648550945132
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, F, 24.869685349, 7.5554441579, 2.8268499237, 1.1123341279, 0.43877754231, 0.1730826437907442
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+f, F, 3.33539640054, 1.08339640054, 0.35190652616672446
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+g, F, 2.14539640054, 0.858158560216
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! aluminium            (14s,12p,10d,4f,2g) -> [14s,12p,10d,4f,2g]
+s, AL, 3155.1928168, 804.81824843, 278.28716279, 106.73947034, 44.726054551, 19.985981625, 8.2139836406, 4.1826731629, 2.0606294398, 1.1394540102, 0.35321611272, 0.21512052497, 0.091001117213, 0.038495644872422255
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AL, 472.16397028, 132.20329132, 50.460166539, 21.131124313, 10.457955077, 4.9925589436, 2.460922082, 1.0708266153, 0.41862242427, 0.24418454353, 0.11824752523, 0.05726192584053392
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, AL, 95.374390967, 31.137715102, 13.032465301, 6.0372010623, 2.935732996, 1.417555859, 0.53387157197, 0.25545669081, 0.10843455615, 0.04602757880470918
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, AL, 1.371889973133925, 0.39196856375255, 0.16796856375255, 0.07197882947293094
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, AL, 0.30296856375255, 0.12118742550101999
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! silicon              (14s,12p,10d,4f,2g) -> [14s,12p,10d,4f,2g]
+s, SI, 3966.7823006, 913.6524013, 309.47572532, 121.48371896, 51.949842541, 22.531415259, 8.6118544488, 4.0353794583, 1.5605354258, 0.82658343937, 0.48403471116, 0.28757870174, 0.1318818761, 0.06048024119456736
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SI, 629.30680737, 255.71500914, 109.29630664, 45.943769765, 19.784226943, 9.7746090299, 4.6426781657, 2.0449974109, 0.82208144153, 0.4097874146, 0.18451465956, 0.08308127184866135
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, SI, 181.67344614, 59.654414923, 25.353983605, 11.71897353, 5.4455778078, 2.4659440013, 1.0365292729, 0.41097001308, 0.16950067844, 0.06990894487970237
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, SI, 1.956074562169, 0.558878446334, 0.236878446334, 0.10040000416132726
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, SI, 0.413878446334, 0.1655513785336
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! phosphorus           (14s,12p,10d,4f,2g) -> [14s,12p,10d,4f,2g]
+s, P, 5107.3657113, 1086.7632676, 350.63674043, 136.6570875, 58.99220854, 25.65212418, 9.8584341771, 4.6827641188, 1.9275606994, 1.0059954069, 0.58812473497, 0.34131983819, 0.18002999045, 0.09495726247058987
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, P, 575.56255465, 162.6403613, 62.433891596, 26.387393492, 13.077885117, 6.2324334253, 2.696417197, 1.5942218913, 0.88999472624, 0.48955078641, 0.23083290253, 0.10884229046217717
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, P, 202.19451071, 60.141584369, 24.11676287, 11.029586263, 5.3635229003, 2.6589552243, 1.1768422272, 0.49537300028, 0.21042978214, 0.08938858836969123
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, P, 2.6399317553, 0.7542662158155, 0.3182662158155, 0.13429394291510421
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, P, 0.5542662158155, 0.2217064863262
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! sulfur               (14s,12p,10d,4f,2g) -> [14s,12p,10d,4f,2g]
+s, S, 6402.4580816, 1704.9249408, 598.09038904, 225.90920364, 94.426261909, 37.22242084, 18.259106532, 8.7937857291, 4.4619424717, 2.2735987703, 0.78075394724, 0.48191153763, 0.21573555055, 0.09657753371085563
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, S, 796.16481618, 226.17928266, 85.598645757, 36.268978384, 16.325207, 7.6145421568, 3.3388129956, 1.8665221526, 0.94025159837, 0.51521255747, 0.26318380469, 0.13444104583017139
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, S, 190.55658672, 60.34680143, 25.141967063, 12.146768196, 6.2993488132, 3.0706106656, 1.2911977798, 0.56678602865, 0.24192419172, 0.10326174531644448
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, S, 3.3096133, 0.945603800315, 0.395603800315, 0.16550522192437916
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, S, 0.683603800315, 0.273441520126
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! chlorine             (14s,12p,10d,4f,2g) -> [14s,12p,10d,4f,2g]
+s, CL, 7082.7970581, 2109.3095076, 768.41281873, 284.79255416, 116.55331731, 46.394820985, 21.95630339, 9.9930272138, 4.7199459556, 2.6573396159, 1.0813481129, 0.53154679199, 0.23367039059, 0.10272256791178298
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, CL, 973.73528509, 278.99109347, 105.88644516, 45.231846876, 20.289166152, 9.5829383791, 4.4641678563, 2.362561212, 1.1491964243, 0.60310217244, 0.30590911334, 0.1551650614121687
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+d, CL, 204.38030063, 63.693893315, 25.726668979, 11.602467273, 5.4574541509, 2.8838397619, 1.3394023625, 0.61649222177, 0.27470143212, 0.12240361539700301
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, CL, 4.2040664, 1.20116183076, 0.49916183076, 0.2074346078163544
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, CL, 0.86116183076, 0.344464732304
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! gallium              (17s,15p,13d,11f,8g) -> [15s,14p,12d,10f,5g]
+s, GA, 24344.920346, 6136.1607523, 2311.6328454, 932.05057879, 397.08423414, 159.60330393, 72.784878875, 36.113765239, 16.243503918, 9.2825099069, 4.0058309969, 1.7125653241, 0.69944881917, 0.39671780246, 0.18999201057, 0.095633908659, 0.048138047794532346
+c, 1.3, 0.12728313141, 0.37204531439, 0.83840664097
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GA, 3601.8172624, 1071.1259059, 425.41444813, 188.91335264, 81.572969955, 40.701614156, 20.830424095, 10.862616483, 5.433781231, 2.7269817475, 1.2671120549, 0.50792573864, 0.29878596025, 0.13549723822, 0.06144700222823617
+c, 1.2, 0.22494431413, 0.89209651973
+c, 3.3, 1.7949695091
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GA, 732.46677762, 239.2119019, 100.0696764, 47.245953233, 23.79509726, 12.086229548, 6.0292436849, 3.0174580758, 1.4491487063, 0.60633153225, 0.32125352552, 0.12663534075, 0.04991854797830144
+c, 1.2, 0.22157491216, 0.99937450992
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GA, 178.21306704, 68.036497793, 30.967624276, 14.436011374, 7.1938511634, 3.567171708, 1.7019559187, 0.66570363105, 0.3736281934325, 0.1813212834325, 0.08799498646921211
+c, 1.2, 0.51239277003, 1.4994319
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GA, 49.761740476, 18.543087208, 8.0665105904, 3.6732421183, 1.6727569642, 0.6767872946, 0.3773691434325, 0.2104168792044855
+c, 1.4, 0.81987120125, 2.1978832994, 2.1996714006, 1.0464608995
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+!
+! germanium            (17s,15p,13d,11f,8g) -> [15s,14p,12d,10f,5g]
+s, GE, 22773.560455, 5000.6583126, 1592.2452139, 603.41643582, 250.41055981, 114.46843315, 51.654697985, 25.255879416, 13.67380592, 5.7434289637, 2.9262556348, 1.5862260374, 0.86030144574, 0.47790346047, 0.27942398002, 0.13345046745, 0.06373478490052575
+c, 1.3, 0.10689370951, 0.40343630252, 0.89941456144
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, GE, 3613.1361971, 1184.0325771, 491.04618169, 215.29109078, 92.436973173, 45.744468652, 22.542399287, 11.653116676, 5.7496611981, 2.852013026, 1.3725146024, 0.56239598964, 0.33916840648, 0.17149617022, 0.08671484677881254
+c, 1.2, 0.24738330627, 0.82659004942
+c, 3.3, 1.8035616008
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GE, 881.93487526, 284.43526192, 118.23748087, 55.408537003, 27.218693314, 13.517382443, 6.6237790036, 3.2163968722, 1.4726690015, 0.61243873817, 0.37115519054, 0.16829533811, 0.076311261573228
+c, 1.2, 0.20383197014, 0.99994540001
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, GE, 195.2125225, 74.13859391, 33.903486061, 15.973799937, 7.9618397197, 3.9598958078, 1.9207992196, 0.82772509433, 0.444466079812, 0.221101849812, 0.10998820879866918
+c, 1.2, 0.51632380914, 1.5368421
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GE, 57.617653851, 21.756066833, 9.6355497163, 4.4639705954, 2.0291468281, 0.71829921805, 0.451651209812, 0.2839886362098808
+c, 1.4, 0.76202455638, 2.1418100989, 2.2905831998, 1.1567759193
+c, 5.5, 0.27588349892
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+!
+! arsenic              (17s,15p,13d,11f,8g) -> [15s,14p,12d,10f,5g]
+s, AS, 29056.44963, 7789.392902, 3115.0226965, 1219.481519, 499.45157938, 198.66199714, 91.470410452, 45.41096346, 21.655233889, 12.268480573, 5.3458507554, 2.5087512852, 1.2426796504, 0.69509888171, 0.33790127445, 0.15326173778, 0.06951486142092435
+c, 1.3, 0.16649242459, 0.41392519093, 1.0061556994
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AS, 4192.9053911, 1307.4981236, 530.51279605, 234.91478017, 102.88158977, 51.931837631, 27.089778547, 13.915514166, 7.0649308438, 3.6229296791, 1.8016657639, 0.71178910669, 0.42241171171, 0.21074577812, 0.10514335129489932
+c, 1.2, 0.25915947227, 0.97972827799
+c, 3.3, 2.1033761026
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AS, 1031.134648, 329.70319071, 136.47043977, 64.107044288, 31.939071025, 15.926946661, 8.1339315027, 4.1572662315, 2.0135123014, 0.87861210353, 0.45642618036, 0.2005739729, 0.08814112848031447
+c, 1.2, 0.29264503234, 1.5358343
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, AS, 225.95276116, 86.124450875, 39.084595511, 18.270584152, 9.2240269117, 4.6658028807, 2.3111213042, 0.9954822463, 0.4734128881195, 0.2123816281195, 0.09527825941085036
+c, 1.2, 0.54591309923, 1.7642104
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, AS, 63.150620247, 23.823207966, 10.543492849, 4.9122517738, 2.2938738353, 0.88962183296, 0.4817857681195, 0.2609170748318778
+c, 1.4, 0.8073048042, 2.2988517998, 2.4344827002, 1.162484901
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+!
+! selenium             (17s,15p,13d,11f,8g) -> [15s,14p,12d,10f,5g]
+s, SE, 30873.02507, 7904.1554521, 3171.5651082, 1274.875977, 528.43449542, 212.59813308, 98.072008257, 49.186849747, 23.997356854, 13.252676402, 5.9868255852, 2.9182860439, 1.4955683712, 0.75072688279, 0.35351881161, 0.16242264083, 0.0746243577082814
+c, 1.3, 0.13468070994, 0.36413588001, 0.80635886003
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, SE, 4356.7664971, 1329.4920349, 534.45381599, 238.28306095, 106.0262289, 53.697607759, 27.988008454, 14.363262772, 7.4733101957, 3.8914374545, 1.9695241232, 0.83036613536, 0.4439438911, 0.23389347966, 0.12322764413293855
+c, 1.2, 0.22553955332, 0.86613662977
+c, 3.3, 1.7937635002
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SE, 977.42423327, 316.14094266, 132.77943941, 63.206698137, 31.67586608, 15.79403544, 8.1919288356, 4.2560754085, 2.129046685, 0.95406220785, 0.45631637367, 0.20584629483, 0.0928581561832854
+c, 1.2, 0.20919371001, 1.0016519
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, SE, 263.6253763, 100.5690344, 45.265127965, 21.309014285, 10.822351629, 5.4668236442, 2.6727579235, 1.1774870115, 0.4910105163145, 0.1995259863145, 0.0810789543034445
+c, 1.2, 0.42235670009, 1.4996628
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, SE, 68.201224334, 25.989630238, 11.56344043, 5.3852396665, 2.513455379, 1.0900163972, 0.5028434363145, 0.2319703832842255
+c, 1.4, 0.75718573011, 2.1427906, 2.2731736, 1.0473677
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+!
+! bromine              (17s,15p,13d,11f,8g) -> [15s,14p,12d,10f,5g]
+s, BR, 40743.582696, 8836.9992943, 2867.8428015, 1125.8702577, 492.27094145, 211.31569981, 97.796262706, 51.175594329, 26.507732538, 14.479718966, 6.6987578947, 3.3777286544, 1.8272648647, 0.85235747352, 0.40687568806, 0.18575840843, 0.08480768774112213
+c, 1.3, 0.082819206326, 0.33024476964, 0.80999790929
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, BR, 4686.8414735, 1415.2446847, 570.46385595, 256.29264007, 114.33739695, 58.454469691, 31.140957959, 16.114624344, 8.6458990993, 4.602331011, 2.3376539826, 1.0026973279, 0.56101662578, 0.29077785173, 0.15071168156408687
+c, 1.2, 0.22460673292, 0.88161114707
+c, 3.3, 1.7969788423
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BR, 974.14446452, 323.93437794, 139.23520401, 67.820638062, 35.194133286, 18.14206967, 9.3549795429, 4.8733310736, 2.4336865424, 1.095088454, 0.5245166714, 0.237586464, 0.10761779549419921
+c, 1.2, 0.22700217966, 1.0066065
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, BR, 273.51648676, 103.48677966, 46.828517033, 22.091170407, 11.306677893, 5.8509213893, 3.0030205846, 1.3599193738, 0.70214238671, 0.35380073671, 0.17827575099555798
+c, 1.2, 0.43428435571, 1.5040120998
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, BR, 80.344196776, 30.619883456, 13.816587528, 6.6206490273, 3.1841127787, 1.2508674073, 0.70431895671, 0.3965769592252953
+c, 1.4, 0.66722546688, 2.0668810982, 2.351019901, 1.1997354994
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+}
diff --git a/lib/basis_sets/mpro/aug-cc-pwcvdz.0.mpro b/lib/basis_sets/mpro/aug-cc-pwcvdz.0.mpro
index fa6deb42..d85f587b 100755
--- a/lib/basis_sets/mpro/aug-cc-pwcvdz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pwcvdz.0.mpro
@@ -14,6 +14,56 @@
 spherical
 basis={
 !
+! hydrogen             (5s,2p) -> [3s,2p] (copy from avdz)
+s, H , 1.301000E+01, 1.962000E+00, 4.446000E-01, 1.220000E-01, 0.0297400
+c, 1.4, 1.968500E-02, 1.379770E-01, 4.781480E-01, 5.012400E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.0000000
+p, H , 7.270000E-01, 0.1410000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (5s,2p) -> [3s,2p] (copy from avdz)
+s, HE , 3.836000E+01, 5.770000E+00, 1.240000E+00, 2.976000E-01, 0.0725500
+c, 1.4, 2.380900E-02, 1.548910E-01, 4.699870E-01, 5.130270E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.0000000
+p, HE , 1.275000E+00, 0.2473000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! lithium              (11s,6p,2d) -> [5s,4p,2d] (copy from acvdz)
+s, LI , 1469.0000000, 220.5000000, 50.2600000, 14.2400000, 4.5810000, 1.5800000, 0.5640000, 0.0734500, 0.0280500, 0.0086400, 0.9060000
+c, 1.9, 0.0007660, 0.0058920, 0.0296710, 0.1091800, 0.2827890, 0.4531230, 0.2747740, 0.0097510, -0.0031800
+c, 1.9, -0.0001200, -0.0009230, -0.0046890, -0.0176820, -0.0489020, -0.0960090, -0.1363800, 0.5751020, 0.5176610
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+p, LI , 1.5340000, 0.2749000, 0.0736200, 0.0240300, 0.0057900, 3.2420000
+c, 1.4, 0.0227840, 0.1391070, 0.5003750, 0.5084740
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+d, LI , 0.1239000, 0.0725000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! beryllium            (11s,6p,2d) -> [5s,4p,2d] (copy from acvdz)
+s, BE , 2940.0000000, 441.2000000, 100.5000000, 28.4300000, 9.1690000, 3.1960000, 1.1590000, 0.1811000, 0.0589000, 0.0187700, 1.8600000
+c, 1.9, 0.0006800, 0.0052360, 0.0266060, 0.0999930, 0.2697020, 0.4514690, 0.2950740, 0.0125870, -0.0037560
+c, 1.9, -0.0001230, -0.0009660, -0.0048310, -0.0193140, -0.0532800, -0.1207230, -0.1334350, 0.5307670, 0.5801170
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+p, BE , 3.6190000, 0.7110000, 0.1951000, 0.0601800, 0.0085000, 6.1630000
+c, 1.4, 0.0291110, 0.1693650, 0.5134580, 0.4793380
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+d, BE , 0.2380000, 0.0740000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! boron                (11s,6p,2d) -> [5s,4p,2d]
 s, B , 4570.0000000, 685.9000000, 156.5000000, 44.4700000, 14.4800000, 5.1310000, 1.8980000, 0.3329000, 0.1043000, 0.0310500, 2.463000
 c, 1.9, 0.0006960, 0.0053530, 0.0271340, 0.1013800, 0.2720550, 0.4484030, 0.2901230, 0.0143220, -0.0034860
diff --git a/lib/basis_sets/mpro/aug-cc-pwcvqz.0.mpro b/lib/basis_sets/mpro/aug-cc-pwcvqz.0.mpro
index 69b29750..fad5fd4c 100755
--- a/lib/basis_sets/mpro/aug-cc-pwcvqz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pwcvqz.0.mpro
@@ -14,6 +14,118 @@
 spherical
 basis={
 !
+! hydrogen             (7s,4p,3d,2f) -> [5s,4p,3d,2f] (copy from avqz)
+s, H , 8.264000E+01, 1.241000E+01, 2.824000E+00, 7.977000E-01, 2.581000E-01, 8.989000E-02, 0.0236300
+c, 1.6, 2.006000E-03, 1.534300E-02, 7.557900E-02, 2.568750E-01, 4.973680E-01, 2.961330E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.0000000
+p, H , 2.292000E+00, 8.380000E-01, 2.920000E-01, 0.0848000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+c, 4.4, 1.0000000
+d, H , 2.062000E+00, 6.620000E-01, 0.1900000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+f, H , 1.397000E+00, 0.3600000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (8s,4p,3d,2f) -> [5s,4p,3d,2f] (copy from avqz)
+s, HE , 5.285000E+02, 7.931000E+01, 1.805000E+01, 5.085000E+00, 1.609000E+00, 5.363000E-01, 1.833000E-01, 0.0481900
+c, 1.7, 9.400000E-04, 7.214000E-03, 3.597500E-02, 1.277820E-01, 3.084700E-01, 4.530520E-01, 2.388840E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.000000E+00
+c, 8.8, 1.0000000
+p, HE , 5.994000E+00, 1.745000E+00, 5.600000E-01, 0.1626000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+c, 4.4, 1.0000000
+d, HE , 4.299000E+00, 1.223000E+00, 0.3510000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+f, HE , 2.680000E+00, 0.6906000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! lithium              (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] (copy from acvqz)
+s, LI , 6601.0000000, 989.7000000, 225.7000000, 64.2900000, 21.1800000, 7.7240000, 3.0030000, 1.2120000, 0.4930000, 0.0951500, 0.0479100, 0.0222000, 0.0063600, 5.6140000, 1.8600000, 0.6160000
+c, 1.12, 0.0001170, 0.0009110, 0.0047280, 0.0191970, 0.0630470, 0.1632080, 0.3148270, 0.3939360, 0.1969180, 0.0099970, -0.0054020, 0.0017040
+c, 1.12, -0.0000180, -0.0001420, -0.0007410, -0.0030200, -0.0101230, -0.0270940, -0.0573590, -0.0938950, -0.1210910, 0.2766080, 0.5495480, 0.2773850
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+c, 15.15, 1.0000000
+c, 16.16, 1.0000000
+p, LI , 6.2500000, 1.3700000, 0.3672000, 0.1192000, 0.0447400, 0.0179500, 0.0075600, 9.7850000, 2.5930000, 0.6870000
+c, 1.6, 0.0033880, 0.0193160, 0.0791040, 0.2740950, 0.5194880, 0.2844230
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+d, LI , 10.6020000, 3.0660000, 0.3440000, 0.1530000, 0.0680000, 0.0266000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+f, LI , 6.6830000, 0.2460000, 0.1292000, 0.0552000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+g, LI , 0.2380000, 0.1050000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! beryllium            (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] (copy from acvqz)
+s, BE , 14630.0000000, 2191.0000000, 498.2000000, 140.9000000, 45.8600000, 16.4700000, 6.3190000, 2.5350000, 1.0350000, 0.2528000, 0.1052000, 0.0426100, 0.0143900, 21.7260000, 7.8660000, 2.8480000
+c, 1.12, 0.0000920, 0.0007130, 0.0037350, 0.0154680, 0.0528740, 0.1456940, 0.3026810, 0.4049360, 0.2223870, 0.0129120, -0.0046480, 0.0012280
+c, 1.12, -0.0000170, -0.0001300, -0.0006790, -0.0028570, -0.0098130, -0.0286090, -0.0637600, -0.1172310, -0.1212020, 0.2532290, 0.5818370, 0.2919540
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+c, 15.15, 1.0000000
+c, 16.16, 1.0000000
+p, BE , 14.0300000, 3.1680000, 0.9024000, 0.3036000, 0.1130000, 0.0428600, 0.0065000, 30.8980000, 10.3650000, 3.4770000
+c, 1.6, 0.0040990, 0.0256260, 0.1037680, 0.3115470, 0.4981280, 0.2588760
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+d, BE , 30.3900000, 6.0920000, 1.0720000, 0.4410000, 0.1811000, 0.0554000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+f, BE , 12.4820000, 0.4810000, 0.2550000, 0.0930000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+g, BE , 0.4150000, 0.1834000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! boron                (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g]
 s, B , 23870.0000000, 3575.0000000, 812.8000000, 229.7000000, 74.6900000, 26.8100000, 10.3200000, 4.1780000, 1.7270000, 0.4704000, 0.1896000, 0.0739400, 0.0272100, 3.7680, 10.414, 28.788
 c, 1.12, 0.0000880, 0.0006870, 0.0036000, 0.0149490, 0.0514350, 0.1433020, 0.3009350, 0.4035260, 0.2253400, 0.0154070, -0.0039550, 0.0011240
diff --git a/lib/basis_sets/mpro/aug-cc-pwcvtz.0.mpro b/lib/basis_sets/mpro/aug-cc-pwcvtz.0.mpro
index 6b4c5367..4f83ff34 100755
--- a/lib/basis_sets/mpro/aug-cc-pwcvtz.0.mpro
+++ b/lib/basis_sets/mpro/aug-cc-pwcvtz.0.mpro
@@ -14,6 +14,84 @@
 spherical
 basis={
 !
+! hydrogen             (6s,3p,2d) -> [4s,3p,2d] (copy from avtz)
+s, H , 3.387000E+01, 5.095000E+00, 1.159000E+00, 3.258000E-01, 1.027000E-01, 0.0252600
+c, 1.5, 6.068000E-03, 4.530800E-02, 2.028220E-01, 5.039030E-01, 3.834210E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.0000000
+p, H , 1.407000E+00, 3.880000E-01, 0.1020000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+d, H , 1.057000E+00, 0.2470000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! helium               (7s,3p,2d) -> [4s,3p,2d] (copy from avtz)
+s, HE , 2.340000E+02, 3.516000E+01, 7.989000E+00, 2.212000E+00, 6.669000E-01, 2.089000E-01, 0.0513800
+c, 1.6, 2.587000E-03, 1.953300E-02, 9.099800E-02, 2.720500E-01, 4.780650E-01, 3.077370E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.0000000
+p, HE , 3.044000E+00, 7.580000E-01, 0.1993000
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.0000000
+d, HE , 1.965000E+00, 0.4592000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! lithium              (14s,8p,4d,2f) -> [7s,6p,4d,2f] (copy from acvtz)
+s, LI , 5988.0000000, 898.9000000, 205.9000000, 59.2400000, 19.8700000, 7.4060000, 2.9300000, 1.1890000, 0.4798000, 0.0750900, 0.0283200, 0.0076000, 1.9740000, 0.6830000
+c, 1.11, 0.0001330, 0.0010250, 0.0052720, 0.0209290, 0.0663400, 0.1657750, 0.3150380, 0.3935230, 0.1908700, 0.0054140, -0.0013280
+c, 1.11, -0.0000210, -0.0001610, -0.0008200, -0.0033260, -0.0105190, -0.0280970, -0.0559360, -0.0992370, -0.1121890, 0.5678890, 0.5303820
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+p, LI , 3.2660000, 0.6511000, 0.1696000, 0.0557800, 0.0205000, 0.0091000, 7.3200000, 1.8750000
+c, 1.5, 0.0086300, 0.0475380, 0.2097720, 0.5285220, 0.3827440
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+d, LI , 4.9120000, 0.1874000, 0.0801000, 0.0371000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+f, LI , 0.1829000, 0.0816000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
+! beryllium            (14s,8p,4d,2f) -> [7s,6p,4d,2f] (copy from acvtz)
+s, BE , 6863.0000000, 1030.0000000, 234.7000000, 66.5600000, 21.6900000, 7.7340000, 2.9160000, 1.1300000, 0.2577000, 0.1101000, 0.0440900, 0.0150300, 4.6040000, 1.6170000
+c, 1.11, 0.0002360, 0.0018260, 0.0094520, 0.0379570, 0.1199650, 0.2821620, 0.4274040, 0.2662780, 0.0181930, -0.0072750, 0.0019030
+c, 1.11, -0.0000430, -0.0003330, -0.0017360, -0.0070120, -0.0231260, -0.0581380, -0.1145560, -0.1359080, 0.2280260, 0.5774410, 0.3178730
+c, 9.9, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+p, BE , 7.4360000, 1.5770000, 0.4352000, 0.1438000, 0.0499400, 0.0070600, 14.4970000, 3.7870000
+c, 1.5, 0.0107360, 0.0628540, 0.2481800, 0.5236990, 0.3534250
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+d, BE , 9.1830000, 0.3480000, 0.1803000, 0.0654000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+f, BE , 0.3250000, 0.1533000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+!
 ! boron                (13s,8p,4d,2f) -> [7s,6p,4d,2f]
 s, B , 5473.0000000, 820.9000000, 186.8000000, 52.8300000, 17.0800000, 5.9990000, 2.2080000, 0.5879000, 0.2415000, 0.0861000, 0.0291400, 2.454000, 6.430000
 c, 1.10, 0.0005550, 0.0042910, 0.0219490, 0.0844410, 0.2385570, 0.4350720, 0.3419550, 0.0368560, -0.0095450, 0.0023680
diff --git a/lib/basis_sets/mpro/aug-def2-universal-jkfit.1.mpro b/lib/basis_sets/mpro/aug-def2-universal-jkfit.1.mpro
new file mode 100644
index 00000000..5d5fe9fa
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-def2-universal-jkfit.1.mpro
@@ -0,0 +1,5523 @@
+!----------------------------------------------------------------------
+!   Basis set: def2-universal-JKFIT + even-tempered diffuse (aug-def2-universal-JKFIT)
+! Description: Coulomb/Exchange fitting auxiliary basis for def2 basis
+!                    sets
+!        Role: jkfit
+!     Version: 1  (Data from Turbomole 7.3/Molpro + ElemCo.jl)
+!----------------------------------------------------------------------
+
+
+spherical
+basis={
+!
+! hydrogen             (5s,3p,3d) -> [3s,3p,3d]
+s, H, 22.068343, 4.3905712, 1.0540787, 0.2717874, 0.07007862961158404
+c, 1.3, 0.053033986, 0.3946522022, 0.9172987712
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, H, 1.8529979, 0.3881034, 0.08128678887955566
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+d, H, 2.5579933, 0.3292649, 0.042382978240017286
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! helium               (5s,4p,3d) -> [5s,4p,3d]
+s, HE, 66.205029, 13.1717136, 3.1622361, 0.8153622, 0.2102358888347521
+c, 1.1, 0.053033986
+c, 2.2, 0.3946522022
+c, 3.3, 0.9172987712
+c, 4.4, 1.0
+c, 5.5, 1.0
+p, HE, 9.612881982, 3.20429397, 1.1643102, 0.4230630068638927
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+d, HE, 7.6739799, 0.9877947, 0.12714893472005184
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! lithium              (11s,8p,5d,3f) -> [8s,6p,4d,3f]
+s, LI, 188.5699865, 57.0620309, 19.0610457, 6.9971625, 2.803303, 1.213845, 0.5608472, 0.2721716, 0.1361922, 0.0688638, 0.034820077437914945
+c, 1.4, 0.0592850566, 0.1826072654, 0.4961798142, 0.7351393391
+c, 5.5, 0.4201376117
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, LI, 9.0816823, 3.4212207, 1.4152012, 0.6337328, 0.3015717, 0.1491141, 0.0747033, 0.037424918440912024
+c, 1.3, 0.3100041635, 0.5609870126, 0.6567901274
+c, 4.4, 0.3911481289
+c, 5.5, -0.0694324143
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, LI, 1.3650595, 0.676665, 0.3388178, 0.1702257, 0.08552321908851897
+c, 1.2, 0.6432605665, 0.6686617152
+c, 3.3, -0.2156266973
+c, 4.4, 0.2522950583
+c, 5.5, 1.0
+f, LI, 0.6059012, 0.1731146, 0.04946130612245033
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! beryllium            (11s,8p,5d,3f) -> [8s,6p,4d,3f]
+s, BE, 145.425355, 43.759339, 14.810954, 5.6210223, 2.3772683, 1.109202, 0.562724, 0.3044705, 0.1715858, 0.0980565, 0.056036555427372195
+c, 1.4, 0.1703004826, 0.4079780153, 0.7663112056, 0.4661746677
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+p, BE, 13.9643253, 4.5963247, 1.7195766, 0.7198232, 0.329289, 0.1595195, 0.0788265, 0.038952084868934506
+c, 1.3, 0.4168397825, 0.705943519, 0.5726153541
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+d, BE, 2.4566484, 0.8530812, 0.2962418, 0.1028739, 0.03572432823865505
+c, 1.2, 0.1307969255, 0.9914091811
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+f, BE, 0.709008, 0.202573714, 0.057878203918367344
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! boron                (15s,11p,7d,3f,2g) -> [11s,9p,6d,2f,2g]
+s, B, 305.0512594, 137.9004753, 65.111853, 32.0450799, 16.3992559, 8.7025338, 4.7737916, 2.6974657, 1.5640429, 0.9266701, 0.5585253, 0.3408434, 0.2095733, 0.129185, 0.07963211069826166
+c, 1.5, 0.1648587229, 0.0747183972, 0.4507942667, 0.4621853659, 0.651439905
+c, 6.6, 0.3234647313
+c, 7.7, 0.1463030996
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, B, 94.469984, 36.8198129, 15.710121, 6.7457081, 3.1084655, 1.4682066, 0.7130179, 0.353384, 0.1773294, 0.0902499, 0.04593172057205403
+c, 1.3, 0.0560612328, 0.1510208515, 0.4583819863
+c, 4.4, 0.7142691127
+c, 5.5, 0.5037414316
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, B, 5.366408, 2.0479009, 0.8743697, 0.4079433, 0.201544, 0.1015676, 0.051184740650974475
+c, 1.2, 0.4133226505, 0.91058464
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, B, 1.5043374, 0.5948718, 0.23523476743664018
+c, 1.2, 0.3091640226, 0.6221642974
+c, 3.3, 1.0
+g, B, 0.8766557, 0.35066228
+c, 1.1, 0.7192560004
+c, 2.2, 1.0
+!
+! carbon               (15s,11p,7d,3f,2g) -> [11s,9p,6d,2f,2g]
+s, C, 384.4438241, 167.5626631, 76.6196203, 36.6795293, 18.3380917, 9.5470634, 5.1584143, 2.8816701, 1.6573522, 0.9768102, 0.58702, 0.3577927, 0.219955, 0.1356077, 0.08360550248591757
+c, 1.5, 0.1825786758, 0.1197043365, 0.5161737679, 0.5356156514, 0.6018997457
+c, 6.6, 0.1916588384
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, C, 62.0679561, 20.0127507, 10.2053594, 5.6367045, 2.8744918, 1.4513791, 0.7328327, 0.3700256, 0.186836, 0.0952821, 0.04859169849713117
+c, 1.3, 0.2574733009, 0.5856602184, 0.5175662167
+c, 4.4, 0.56818555
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, C, 11.2820057, 4.3789486, 1.7517699, 0.7164852, 0.2970402, 0.1237087, 0.05152111551126751
+c, 1.2, 0.1343418526, 0.4199908649
+c, 3.3, 0.8975299104
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, C, 1.8786227, 0.6860358, 0.2505266857904144
+c, 1.2, 0.6237109405, 0.7816550791
+c, 3.3, 1.0
+g, C, 1.1430602, 0.45722408000000003
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! nitrogen             (15s,11p,7d,3f,2g) -> [11s,9p,5d,3f,2g]
+s, N, 502.8608492, 209.9650046, 92.4340089, 42.8175835, 20.8176154, 10.5912894, 5.6186543, 3.0952689, 1.7624885, 1.0319737, 0.6178352, 0.3759343, 0.2310083, 0.1424224, 0.08780697499509758
+c, 1.5, 0.1794866211, 0.1639491498, 0.552979718, 0.5858210398, 0.5319262446
+c, 6.6, 0.0947989464
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, N, 44.6074972, 22.5230671, 11.3723303, 5.7421344, 2.8993384, 1.4639486, 0.7391861, 0.3732351, 0.1884567, 0.0951571, 0.048047502054371104
+c, 1.3, 0.5153013001, 0.193833475, 0.8104218341
+c, 4.4, 0.2002738249
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, N, 46.8440406, 14.8824561, 5.3437066, 2.1154199, 0.8923218, 0.3848043, 0.16594276784282308
+c, 1.3, 0.0399442708, 0.2721647591, 0.9614212392
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, N, 2.4229788, 0.8335441, 0.28675272216364833
+c, 1.1, 0.6922293909
+c, 2.2, 0.721677539
+c, 3.3, 1.0
+g, N, 1.4586791, 0.58347164
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! oxygen               (15s,11p,7d,3f,2g) -> [11s,9p,5d,3f,2g]
+s, O, 625.2829811, 253.9327418, 109.0492955, 49.4230056, 23.5805211, 11.8077591, 6.1827814, 3.3709061, 1.9042805, 1.1085447, 0.6609886, 0.4010814, 0.2459769, 0.1513939, 0.09317994070666798
+c, 1.5, 0.1847924989, 0.1922460578, 0.59372043, 0.6059346397, 0.457419336
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, O, 77.6874838, 22.4153884, 9.8906463, 5.4848863, 2.9732983, 1.473526, 0.7360341, 0.3697414, 0.1863721, 0.0949906, 0.048415047576112515
+c, 1.3, 0.3901010435, 0.8379348266, 0.3816888815
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, O, 37.7071074, 14.7752543, 5.84709, 2.3304365, 0.9328267, 0.3739285, 0.14989121035263034
+c, 1.3, 0.0778600156, 0.3135520627, 0.9463735636
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, O, 3.0293422, 0.924849, 0.28235359900938234
+c, 1.1, 0.7615479114
+c, 2.2, 0.6481086164
+c, 3.3, 1.0
+g, O, 1.6934809, 0.67739236
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! fluorine             (15s,11p,7d,3f,2g) -> [11s,9p,5d,3f,2g]
+s, F, 858.4098655, 329.0854115, 134.2683249, 58.1970527, 26.7325705, 12.9733047, 6.6262885, 3.5457034, 1.9769882, 1.1415471, 0.6779147, 0.4109404, 0.2522467, 0.1554898, 0.09584695420808283
+c, 1.5, 0.1572452603, 0.2241041141, 0.5986204613, 0.6459239951, 0.3866355002
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, F, 146.4330804, 49.9074752, 24.5550158, 10.5795792, 5.4280075, 2.9079399, 1.4550833, 0.7315239, 0.368805, 0.1861123, 0.09391897672561382
+c, 1.3, 0.2315385935, 0.4591910179, 0.7066871102
+c, 4.4, 0.485928819
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, F, 42.931821, 16.6551355, 6.4612572, 2.5066049, 0.9724219, 0.3772451, 0.14634991815179196
+c, 1.3, 0.0945326778, 0.3646860524, 0.9263194136
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, F, 3.4749889, 1.2194812, 0.4279537114934208
+c, 1.1, 0.7024769446
+c, 2.2, 0.7117065001
+c, 3.3, 1.0
+g, F, 2.0459091, 0.81836364
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! neon                 (15s,11p,7d,3f,2g) -> [11s,9p,5d,3f,2g]
+s, NE, 1073.0123319, 411.35676437, 167.83540612, 72.746315875, 33.415713125, 16.216630875, 8.282860625, 4.43212925, 2.47123525, 1.426933875, 0.847393375, 0.5136755, 0.315308375, 0.19436225, 0.11980869276010349
+c, 1.5, 0.1572452603, 0.2241041141, 0.5986204613, 0.6459239951, 0.3866355002
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+p, NE, 183.0413505, 62.384344, 30.69376975, 13.224474, 6.785009375, 3.634924875, 1.818854125, 0.914404875, 0.46100625, 0.232640375, 0.11739872090701726
+c, 1.3, 0.2315385935, 0.4591910179, 0.7066871102
+c, 4.4, 0.485928819
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, NE, 53.66477625, 20.818919375, 8.0765715, 3.133256125, 1.215527375, 0.471556375, 0.18293739768973993
+c, 1.3, 0.0945326778, 0.3646860524, 0.9263194136
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+f, NE, 4.343736125, 1.5243515, 0.534942139366776
+c, 1.1, 0.7024769446
+c, 2.2, 0.7117065001
+c, 3.3, 1.0
+g, NE, 2.557386375, 1.0229545500000001
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! sodium               (17s,13p,10d,5f,2g) -> [14s,10p,8d,5f,2g]
+s, NA, 1671.8975852, 586.0697539, 218.3426052, 86.3660339, 36.2193848, 16.0730137, 7.5289891, 3.7112547, 1.9179111, 1.0345305, 0.5794957, 0.3351543, 0.1988643, 0.120223, 0.0735129, 0.0451232, 0.027697222912441217
+c, 1.4, 0.1103240356, 0.2313991184, 0.5971697646, 0.7600469245
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, NA, 349.7521385, 136.7278063, 55.8170157, 23.7262572, 10.4662639, 4.7731711, 2.240985, 1.0781356, 0.5288554, 0.2631013, 0.1320154, 0.0664311, 0.03342860792915069
+c, 1.4, 0.0921416633, 0.2685337274, 0.6681248014, 0.6877563528
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, NA, 83.7159358, 33.2533142, 13.8429778, 6.0067198, 2.6999775, 1.248474, 0.5893866, 0.2817818, 0.1352918, 0.06495760601728003
+c, 1.3, 0.0532896941, 0.2133822965, 0.6053253248
+c, 4.4, 0.76498984
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, NA, 15.819398, 5.2731318, 1.7577169, 0.58590333, 0.1953003422252406
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, NA, 3.6058159, 1.44232636
+c, 1.1, 0.7071345706
+c, 2.2, 1.0
+!
+! magnesium            (17s,13p,10d,5f,2g) -> [14s,10p,8d,5f,2g]
+s, MG, 2128.2495853, 807.9304205, 323.7532314, 136.7720926, 60.8157036, 28.4040429, 13.8997073, 7.1055414, 3.7812917, 2.0863957, 1.1882511, 0.6950359, 0.4152765, 0.2519901, 0.1543511, 0.0948428, 0.0582772439706617
+c, 1.4, 0.1064331935, 0.1678929136, 0.4754367683, 0.6957336202
+c, 5.5, 0.5003983952
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, MG, 396.4815262, 152.1094508, 61.142601, 25.6738602, 11.2223478, 5.086089, 2.3792166, 1.1430544, 0.560954, 0.2795766, 0.1406542, 0.070986, 0.035825536642346965
+c, 1.4, 0.0989330602, 0.2952773096, 0.7162550142, 0.624501653
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, MG, 101.5710428, 42.3959098, 18.0645618, 7.8352029, 3.4489951, 1.5360109, 0.6898367, 0.311389, 0.1407984, 0.06366374355728685
+c, 1.3, 0.0862808378, 0.3105646731, 0.946628333
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+f, MG, 13.3708335, 4.45694454, 1.4856481, 0.49521606, 0.1650720288888894
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, MG, 2.6887766, 1.07551064
+c, 1.1, 0.8216140581
+c, 2.2, 1.0
+!
+! aluminium            (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, AL, 3311.4623116, 818.812003, 329.32328, 148.0181831, 67.3569565, 30.7115064, 14.8515319, 7.5180147, 3.9696099, 2.1772745, 1.2347125, 0.7201817, 0.429605, 0.2604941, 0.1611259, 0.1004982, 0.06268320737535057
+c, 1.4, 0.0894008737, 0.2779107445, 0.4631406004, 0.7047338967
+c, 5.5, 0.451247184
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AL, 440.453628, 166.4216006, 66.0333518, 27.4313958, 11.8880832, 5.3525289, 2.4920135, 1.1934791, 0.584616, 0.2911107, 0.1464136, 0.0738856, 0.03728534703989246
+c, 1.2, 0.1285623149, 0.3894993739
+c, 3.3, 0.9120098513
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, AL, 100.7280583, 38.055996, 15.275436, 6.4821533, 2.8906045, 1.3449804, 0.6476825, 0.3198804, 0.1604487, 0.0809001, 0.04079077100662081
+c, 1.2, 0.0919547452, 0.3949687506
+c, 3.3, 0.9140809652
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, AL, 2.9655902, 0.7221518, 0.3685716, 0.095697, 0.02484704683974566
+c, 1.1, 0.9103747909
+c, 2.2, 0.4137846543
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, AL, 0.5765306, 0.23061224
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! silicon              (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, SI, 2858.338883, 1053.2201584, 410.8390779, 169.4603248, 73.7956599, 33.8600909, 16.3287613, 8.2510141, 4.3529745, 2.3876618, 1.3551863, 0.7916905, 0.4732753, 0.2877135, 0.176701, 0.1088943, 0.0671075351723533
+c, 1.4, 0.1146803905, 0.2056114091, 0.5570196665, 0.7964304412
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, SI, 472.1002712, 178.625075, 70.9586352, 29.506044, 12.7970916, 5.7652107, 2.685288, 1.2864019, 0.6302347, 0.3138494, 0.1578529, 0.0796582, 0.04019836713319806
+c, 1.2, 0.1385398348, 0.4060798057
+c, 3.3, 0.9032750996
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, SI, 110.8657122, 41.8834513, 16.8153379, 7.1390557, 3.1858809, 1.4837982, 0.7153555, 0.3537618, 0.1776898, 0.0897205, 0.045302364684129307
+c, 1.2, 0.2371194587, 0.9714805002
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, SI, 4.3695835, 1.1183819, 0.5386777, 0.165924, 0.051108062902919485
+c, 1.1, 0.9076729131
+c, 2.2, 0.4196783088
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, SI, 0.6844866, 0.27379464
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! phosphorus           (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, P, 3184.8068027, 1332.8502381, 583.6621571, 267.052696, 127.4482163, 63.3114097, 32.6594173, 17.4474402, 9.6232184, 5.4612796, 3.1771054, 1.8870259, 1.1393644, 0.6961763, 0.4284584, 0.2643306, 0.16307456242276966
+c, 1.4, 0.1277827615, 0.1276633521, 0.438787331, 0.6173794957
+c, 5.5, 0.6274407309
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, P, 516.9904005, 193.4317433, 76.117926, 31.4077596, 13.539519, 6.0722814, 2.8196165, 1.3482686, 0.6599992, 0.3286482, 0.1653611, 0.0834931, 0.04215681770144247
+c, 1.2, 0.3190756827, 0.9477292381
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, P, 121.1307862, 45.3368159, 18.0623226, 7.6218265, 3.3857032, 1.571738, 0.7561454, 0.3734617, 0.187449, 0.094597, 0.04773881113796286
+c, 1.2, 0.2426364122, 0.9701172978
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, P, 6.0884261, 1.7078374, 0.7297299, 0.2582646, 0.09140450954957444
+c, 1.1, 0.8803979229
+c, 2.2, 0.4742356981
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, P, 0.8209456, 0.32837824000000004
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! sulfur               (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, S, 3681.2546546, 1517.4576115, 655.4777757, 296.279921, 139.8936849, 68.8574614, 35.2463716, 18.7104368, 10.2682007, 5.8052483, 3.3680961, 1.9969333, 1.2045075, 0.7356456, 0.4526978, 0.2792847, 0.17230024898307436
+c, 1.4, 0.1234173651, 0.132231655, 0.4418160622, 0.6300022808
+c, 5.5, 0.6125182746
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, S, 559.0682164, 207.1607603, 80.8537686, 33.136945, 14.2085391, 6.3466236, 2.9386601, 1.4026898, 0.6860093, 0.3415063, 0.1718518, 0.0867926, 0.04383402102718738
+c, 1.2, 0.3167869064, 0.9484967348
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, S, 141.1811358, 46.7558474, 19.3114271, 8.5935318, 3.6964401, 1.7159205, 0.8256256, 0.4078913, 0.2048044, 0.1033961, 0.052199823320250936
+c, 1.2, 0.2391851841, 0.9709739686
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, S, 6.440697, 1.4844098, 0.7619737, 0.3060145, 0.12289777745642667
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, S, 0.8588013, 0.34352052
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! chlorine             (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, CL, 4314.492304, 1746.8053292, 742.2892199, 330.6050871, 154.0662704, 74.9669272, 37.9959262, 20.0023883, 10.9019372, 6.1295625, 3.5409446, 2.0925534, 1.2591195, 0.7676092, 0.4716926, 0.2906248, 0.17906317456546914
+c, 1.4, 0.1139521356, 0.139790512, 0.4354271754, 0.6467786489
+c, 5.5, 0.599628283
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, CL, 608.0316901, 222.2718891, 85.7504275, 34.8051637, 14.8077119, 6.5744146, 3.0306998, 1.4422826, 0.7040776, 0.3501619, 0.1761315, 0.088932, 0.04490338539102886
+c, 1.2, 0.1599512416, 0.4879075447
+c, 3.3, 0.8581152767
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, CL, 195.8762344, 65.6405476, 27.1137012, 12.1220909, 5.5641243, 2.5442859, 1.1902538, 0.5661465, 0.2720231, 0.131146, 0.06322725281786733
+c, 1.2, 0.204625805, 0.9788402729
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, CL, 8.531085, 2.4197055, 0.8922925, 0.3552024, 0.14139841471911954
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, CL, 1.0319843, 0.41279372
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! argon                (17s,13p,11d,5f,2g) -> [14s,12p,10d,5f,2g]
+s, AR, 5263.6806109, 2131.1025016, 905.59284828, 403.33820626, 187.96084989, 91.459651184, 46.355029964, 24.402913726, 13.300363384, 7.47806625, 4.319952412, 2.552915148, 1.53612579, 0.936483224, 0.575464972, 0.354562256, 0.21845707296987235
+c, 1.4, 0.1139521356, 0.139790512, 0.4354271754, 0.6467786489
+c, 5.5, 0.599628283
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+p, AR, 741.79866192, 271.1717047, 104.61552155, 42.462299714, 18.065408518, 8.020785812, 3.697453756, 1.759584772, 0.858974672, 0.427197518, 0.21488043, 0.10849704, 0.054782130177055216
+c, 1.2, 0.1599512416, 0.4879075447
+c, 3.3, 0.8581152767
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, AR, 238.96900597, 80.081468072, 33.078715464, 14.788950898, 6.788231646, 3.104028798, 1.452109636, 0.69069873, 0.331868182, 0.15999812, 0.07713724843779811
+c, 1.2, 0.204625805, 0.9788402729
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, AR, 10.4079237, 2.95204071, 1.08859685, 0.433346928, 0.17250606595732587
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+g, AR, 1.259020846, 0.5036083384000001
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! potassium            (19s,15p,13d,6f,4g) -> [16s,12p,11d,6f,4g]
+s, K, 8556.7117611, 2844.1309483, 1000.635893, 372.4237512, 146.5057165, 60.8415375, 26.6304714, 12.2605057, 5.922457, 2.992628, 1.5762429, 0.8618648, 0.4869592, 0.2828475, 0.1679521, 0.1013417, 0.0617485, 0.0377474, 0.023075316918791552
+c, 1.4, 0.0582449992, 0.1602710465, 0.4826069013, 0.8590758352
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+p, K, 1052.6413867, 434.1918659, 184.4900482, 80.607808, 36.1442743, 16.5969607, 7.7864208, 3.7229718, 1.8094243, 0.891429, 0.4438892, 0.2227452, 0.1122955, 0.0567011, 0.028629951700735998
+c, 1.4, 0.1018774343, 0.2474806163, 0.6481168461, 0.7129648566
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, K, 245.9248263, 101.575985, 43.4585769, 19.2095772, 8.7467662, 4.089444, 1.9563381, 0.9540003, 0.4723243, 0.2364281, 0.1191361, 0.0601664, 0.03038538015731588
+c, 1.3, 0.1021311105, 0.3673220388, 0.9244694457
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, K, 7.2556601, 1.8118642, 0.5621445, 0.2476053, 0.069923, 0.019746047152464023
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+g, K, 5.3806511, 1.7935531, 0.5978511, 0.19928372222222468
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! calcium              (19s,15p,13d,6f,4g) -> [16s,12p,11d,6f,4g]
+s, CA, 8607.040797, 2377.1114469, 1016.7996376, 426.2479594, 186.6761164, 85.4284093, 40.9597011, 20.2067221, 9.4283304, 5.5105726, 3.0283137, 1.7139817, 0.9952817, 0.5904908, 0.3563493, 0.2177206, 0.1353608, 0.0843695, 0.05258695671309566
+c, 1.4, 0.0933046731, 0.2216347234, 0.4903017796, 0.8377209871
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+p, CA, 1138.8086874, 474.0159737, 202.998775, 89.287994, 40.25882, 18.5692989, 8.7423026, 4.190985, 2.0406572, 1.0065546, 0.5015582, 0.2517606, 0.1269331, 0.0640921, 0.032361907827115226
+c, 1.4, 0.1049224555, 0.2506327917, 0.6517207605, 0.7081204223
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, CA, 272.6361647, 113.7613711, 49.0897233, 21.8506384, 10.0043167, 4.6969297, 2.2536441, 1.101133, 0.5457906, 0.27335, 0.137765, 0.0695779, 0.035140160188799764
+c, 1.3, 0.1033370474, 0.3678224105, 0.9241364234
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, CA, 20.7187048, 6.5897516, 2.1054414, 0.7167493, 0.2632969, 0.09672176526661413
+c, 1.1, 0.7835796567
+c, 2.2, 0.6212913339
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+g, CA, 7.174917, 2.391639, 0.797213, 0.2657376666666666
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! scandium             (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, SC, 7401.1069718, 3076.1548162, 1328.0304837, 594.9614347, 276.2943117, 132.8321531, 66.0159278, 33.860365, 17.8907983, 9.717941, 5.4143983, 3.0867257, 1.7958801, 1.0633404, 0.6388504, 0.3882536, 0.23792, 0.146528, 0.0903935, 0.05576398259888895
+c, 1.4, 0.1013612327, 0.1093415716, 0.3903130975, 0.5996076067
+c, 5.5, 0.6825662789
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, SC, 1209.577408, 503.5664873, 215.6886245, 94.8825373, 42.7861872, 19.7368535, 9.2926461, 4.4550541, 2.1693187, 1.0700432, 0.5332014, 0.2676458, 0.1349424, 0.0681362, 0.0344038771389867
+c, 1.2, 0.1098627952, 0.2604931276
+c, 3.3, 0.6685127226
+c, 4.4, 0.6878693454
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SC, 295.1742223, 123.0771793, 53.0776551, 23.6141367, 10.8075553, 5.0725646, 2.4333752, 1.1887896, 0.5891935, 0.2950774, 0.148714, 0.0751077, 0.0379329894918434
+c, 1.2, 0.1049073147, 0.3709948538
+c, 3.3, 0.9226902372
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, SC, 79.2212932, 28.2009613, 12.0964634, 5.6401105, 2.6962967, 1.2813308, 0.5814388, 0.3227048, 0.1624124, 0.0828266, 0.04223966684538865
+c, 1.2, 0.1687045827, 0.6031035154
+c, 3.3, 0.779618441
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, SC, 17.8888156, 7.840256, 3.4365053, 1.5063762, 0.6603452, 0.2894819, 0.1269042, 0.05563275623671117
+c, 1.3, 0.1086716246, 0.3497672277, 0.6987176876
+c, 4.4, 0.614529867
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, SC, 4.13509947, 1.5669712533, 0.5937944, 0.22501484231367427
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, SC, 2.5455023078, 1.01820092312
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! titanium             (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, TI, 7483.6549554, 3143.3098572, 1369.960381, 618.961569, 289.5831752, 140.1146585, 70.0108021, 36.0669591, 19.1217632, 10.4123692, 5.8106202, 3.3152447, 1.9289551, 1.1414713, 0.685021, 0.4156655, 0.2542415, 0.156257, 0.0961904, 0.05921394274918882
+c, 1.4, 0.1121956336, 0.1148847222, 0.4072325127, 0.6099599837
+c, 5.5, 0.6605483625
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, TI, 1275.6414308, 530.564891, 227.0657533, 99.8176636, 44.9855318, 20.7416656, 9.7621623, 4.6788658, 2.27786, 1.1234417, 0.55977, 0.2809732, 0.1416607, 0.0715284, 0.036116664724655474
+c, 1.2, 0.1543892911, 0.363765009
+c, 3.3, 0.9186070787
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, TI, 312.2112099, 130.0681652, 56.0496609, 24.9197383, 11.3985257, 5.3473043, 2.5640981, 1.2522073, 0.6204358, 0.3106409, 0.1565194, 0.079031, 0.039904950830376304
+c, 1.2, 0.275305726, 0.9613567273
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, TI, 85.3921869, 30.3500589, 12.89164, 5.8660783, 2.8161869, 1.3447781, 0.6286698, 0.3452608, 0.1737785, 0.0895093, 0.04610417736653268
+c, 1.2, 0.1800008517, 0.6390924182
+c, 3.3, 0.7477704022
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, TI, 19.1074909, 7.4952812, 3.0969354, 1.3349679, 0.593803, 0.2692799, 0.1229132, 0.05610390799402406
+c, 1.3, 0.1447447089, 0.4960264443, 0.7392250714
+c, 4.4, 0.4319178505
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, TI, 5.0924358243, 1.8927645467, 0.7035057, 0.2614801036903266
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, TI, 3.1046387849, 1.24185551396
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! vanadium             (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, V, 7246.883341, 3074.4349276, 1352.5188411, 616.4105048, 290.7123705, 141.7005197, 71.2800204, 36.9445477, 19.694221, 10.7764151, 6.0397647, 3.4590999, 2.0193816, 1.1984875, 0.7211004, 0.4385716, 0.2688197, 0.1655465, 0.1021081, 0.0629796708816556
+c, 1.4, 0.1659239428, 0.1587932799, 0.5577870575, 0.797576039
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, V, 1334.5791028, 553.82554, 236.5579699, 103.8180642, 46.7240042, 21.5192483, 10.1193217, 4.8468888, 2.3585762, 1.1629044, 0.5793347, 0.2907716, 0.146598, 0.0740214, 0.03737545981500429
+c, 1.2, 0.1579053402, 0.3700428213
+c, 3.3, 0.9154967034
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, V, 331.184093, 137.3145098, 58.935739, 26.1174347, 11.915653, 5.5790656, 2.6715478, 1.3035104, 0.6455241, 0.3231278, 0.1628016, 0.0822031, 0.04150665380198967
+c, 1.2, 0.277038402, 0.960858847
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, V, 93.0091212, 33.1896091, 14.1947288, 6.5084919, 3.1108199, 1.4661582, 0.6551198, 0.3594383, 0.1808555, 0.0931545, 0.047981736083503125
+c, 1.2, 0.2738378594, 0.9617758714
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, V, 32.3278362, 12.8281309, 5.7025233, 2.6423158, 1.269626, 0.6341722, 0.3230832, 0.164596862054565
+c, 1.3, 0.0846552658, 0.3318441435, 0.6901893322
+c, 4.4, 0.6374571642
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, V, 5.8639406665, 2.0951478556, 0.7485827, 0.2674637292263136
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, V, 3.5051137945, 1.4020455178
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! chromium             (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, CR, 8420.8162493, 3506.0680298, 1516.0533452, 680.1871824, 316.2884154, 152.2386258, 75.7390458, 38.8823473, 20.5599638, 11.1748871, 6.2293535, 3.5527626, 2.0676498, 1.2245172, 0.7357869, 0.4472009, 0.2740524, 0.1687824, 0.1041223, 0.06423331672786974
+c, 1.4, 0.1510694211, 0.1598355274, 0.5469473565, 0.8077618606
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, CR, 1409.6501487, 580.3998586, 246.2287386, 107.4397812, 48.1223864, 22.0773782, 10.3502945, 4.9462592, 2.403072, 1.1836106, 0.5893013, 0.2956955, 0.1490706, 0.0752699, 0.03800587001065267
+c, 1.2, 0.1593696449, 0.3758089892
+c, 3.3, 0.9128904205
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, CR, 350.76509, 144.057568, 61.338769, 27.0059453, 12.2579121, 5.7171227, 2.7301298, 1.3297033, 0.6578201, 0.329131, 0.1658069, 0.0837205, 0.04227280119373802
+c, 1.2, 0.2771040385, 0.96083992
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, CR, 100.2902763, 35.4763431, 15.0879612, 6.7782475, 3.2296397, 1.5180096, 0.6657265, 0.3680535, 0.1851224, 0.0953523, 0.04911378155906579
+c, 1.2, 0.2757235971, 0.9612369625
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, CR, 36.7707951, 15.2368727, 6.6534023, 3.0321668, 1.4263419, 0.6841719, 0.3303449, 0.1595034127476004
+c, 1.3, 0.0755540419, 0.3212541581, 0.698247634
+c, 4.4, 0.6352460895
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, CR, 6.6485094388, 2.2860039774, 0.7860129, 0.27026036921820534
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, CR, 3.8985278017, 1.5594111206799999
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! manganese            (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, MN, 9788.4866108, 4008.7557696, 1707.3467639, 755.530222, 346.9967437, 165.1917637, 81.3959273, 41.442134, 21.7615409, 11.7607671, 6.5264617, 3.709562, 2.1537198, 1.2735462, 0.7646493, 0.4646556, 0.2848186, 0.1755021, 0.1083322, 0.06687022865732092
+c, 1.4, 0.136600233, 0.1633400808, 0.5293859056, 0.8212252781
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, MN, 1463.0145205, 602.8338278, 255.9159609, 111.7297455, 50.0673494, 22.9784024, 10.7759122, 5.1508015, 2.5028391, 1.2328755, 0.6138651, 0.3080289, 0.1552893, 0.0784099, 0.03959134607477786
+c, 1.2, 0.3941398787, 0.9190504644
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, MN, 369.6091889, 151.2502457, 64.2065405, 28.1986488, 12.7742805, 5.9491702, 2.83796, 1.3812747, 0.6830655, 0.341702, 0.1721323, 0.0869144, 0.04388550508742404
+c, 1.2, 0.2788425768, 0.960336825
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, MN, 106.3862599, 37.8076413, 16.1715357, 7.2306715, 3.4170401, 1.6045253, 0.7073348, 0.3857634, 0.1939895, 0.0999195, 0.05146622100809579
+c, 1.2, 0.282258558, 0.9593383691
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, MN, 42.5074578, 17.1730963, 7.7297774, 3.609022, 1.7234279, 0.8705673, 0.4393109, 0.2216877050847304
+c, 1.3, 0.0815931852, 0.3327763156, 0.688551388
+c, 4.4, 0.6391396264
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, MN, 8.0012528796, 2.6007191764, 0.84734477, 0.2760748510495556
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, MN, 4.5603442468, 1.82413769872
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! iron                 (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, FE, 10075.767577, 4123.8141279, 1755.251041, 776.2444464, 356.2889695, 169.5105897, 83.47256, 42.4733884, 22.2894462, 12.0387439, 6.6766745, 3.7926508, 2.2006353, 1.3005078, 0.78037, 0.4739254, 0.2903274, 0.1787899, 0.110296, 0.06804191744611973
+c, 1.4, 0.1407659521, 0.1677546719, 0.5335687169, 0.8169135457
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, FE, 1528.7316082, 626.3512781, 264.5972405, 115.0386201, 51.3714192, 23.5107321, 11.0013286, 5.2498923, 2.5480226, 1.2541853, 0.6242075, 0.3131583, 0.1578676, 0.0797118, 0.040248734124291495
+c, 1.2, 0.3939154374, 0.9191466848
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, FE, 385.9922631, 156.999268, 66.3080467, 29.0004087, 13.0942714, 6.0830315, 2.8966803, 1.4082242, 0.6959321, 0.3480349, 0.1753093, 0.0885186, 0.04469553267259638
+c, 1.2, 0.2799036228, 0.9600281048
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, FE, 112.411003, 40.0624765, 17.1952759, 7.694891, 3.6191544, 1.6841143, 0.7422454, 0.3975978, 0.1999066, 0.1029759, 0.0530449518965857
+c, 1.2, 0.2888916641, 0.957361795
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, FE, 46.9358377, 19.0239657, 8.5803671, 4.0100647, 1.9343461, 0.9670421, 0.4925823, 0.2509066795264549
+c, 1.3, 0.0877029446, 0.345887648, 0.7040037875
+c, 4.4, 0.6140428288
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, FE, 9.3539962852, 2.9154343657, 0.9086766, 0.28321445788724176
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, FE, 5.2221606857, 2.0888642742799997
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! cobalt               (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, CO, 10681.945622, 4311.8060438, 1811.9989277, 792.0525907, 359.7308603, 169.5415972, 82.7959185, 41.8256108, 21.8145863, 11.7218317, 6.4738351, 3.6654054, 2.1215801, 1.2516094, 0.7501797, 0.4552973, 0.2788352, 0.1717003, 0.1059224, 0.06534382771468658
+c, 1.4, 0.1355232982, 0.1755153805, 0.5342766719, 0.8157059671
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, CO, 1557.7963751, 630.1560702, 263.2713726, 113.3876764, 50.238102, 22.8462017, 10.6372164, 5.0571995, 2.4480253, 1.2028999, 0.5980988, 0.2999287, 0.1511818, 0.0763359, 0.03854412124217333
+c, 1.2, 0.3924386214, 0.9197781952
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, CO, 392.1754422, 158.0597704, 66.2444863, 28.7913458, 12.9358225, 5.9871856, 2.8436179, 1.3801307, 0.6814344, 0.3406686, 0.1715993, 0.0866555, 0.043759943544350116
+c, 1.2, 0.2814267868, 0.9595827029
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, CO, 117.4144538, 41.7816858, 17.9784714, 7.9363928, 3.6932116, 1.6914194, 0.7299619, 0.3891775, 0.1929936, 0.0980379, 0.04980180605165146
+c, 1.2, 0.299551816, 0.9540800331
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, CO, 44.9774356, 18.7605416, 8.0865939, 3.5786396, 1.6144489, 0.7369216, 0.337698, 0.15475179341194506
+c, 1.3, 0.1268035777, 0.4755547686, 0.8704990033
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, CO, 9.3259890859, 2.8245402122, 0.8554618, 0.25909168794918247
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, CO, 5.1324098815, 2.0529639526
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! nickel               (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, NI, 12568.452328, 5031.5531517, 2098.4934844, 910.985131, 411.1940427, 192.736021, 93.6736772, 47.1273973, 24.4959278, 13.1262457, 7.2339005, 4.089289, 2.36443, 1.3940447, 0.8353785, 0.5070591, 0.3106387, 0.1913744, 0.1181205, 0.0729065774745734
+c, 1.4, 0.1251501308, 0.1709227749, 0.5180578197, 0.8286971372
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, NI, 1651.5234335, 673.153993, 283.0907386, 122.6082421, 54.5773496, 24.9135181, 11.6341731, 5.5434784, 2.6876339, 1.3219852, 0.6576913, 0.3298983, 0.1662991, 0.083969, 0.04239826289498861
+c, 1.2, 0.3974963247, 0.9176037663
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, NI, 417.5955206, 168.753301, 70.8835821, 30.8630714, 13.8860512, 6.4336096, 3.0577866, 1.4846949, 0.7332004, 0.3665552, 0.1846233, 0.0932215, 0.047070158870792585
+c, 1.2, 0.2833818959, 0.9590071434
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, NI, 132.274065, 47.4184872, 20.4350109, 9.1185153, 4.2551704, 1.9454244, 0.8590269, 0.4464756, 0.2204173, 0.1114338, 0.05633628477637644
+c, 1.2, 0.2904540515, 0.9568889402
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, NI, 55.1005119, 21.3368952, 9.593435, 4.4292164, 2.0409024, 0.987877, 0.4765472, 0.2298841190025074
+c, 1.3, 0.106975819, 0.419158923, 0.6968477309
+c, 4.4, 0.5720709845
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, NI, 11.449128764, 3.4665509924, 1.0495974, 0.3177956142869401
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, NI, 6.2999197358, 2.5199678943199997
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! copper               (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, CU, 13154.773788, 5234.946905, 2171.2439054, 937.7534299, 421.2972025, 196.633773, 95.203923, 47.7352377, 24.738302, 13.222158, 7.270875, 4.1026961, 2.3686256, 1.3948246, 0.8350351, 0.5064576, 0.3100738, 0.1909219, 0.1177802, 0.07265890142534723
+c, 1.4, 0.1248360218, 0.1746695217, 0.5208503189, 0.8262090965
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, CU, 1699.9508358, 688.6045727, 288.0332966, 124.178262, 55.0655663, 25.0587055, 11.6736318, 5.552175, 2.6883929, 1.3212553, 0.657016, 0.3294895, 0.1660841, 0.0838605, 0.04234350826027296
+c, 1.2, 0.3983300982, 0.9172421343
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, CU, 472.3355123, 155.3859512, 64.9259309, 29.8819151, 14.8042015, 6.4439904, 3.0570706, 1.4825524, 0.7316336, 0.3656562, 0.1841549, 0.0929843, 0.04695004068037289
+c, 1.2, 0.2833818959, 0.9590071434
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, CU, 139.1118663, 49.8078877, 21.4347639, 9.4252553, 4.3346328, 1.94397, 0.8719835, 0.4525165, 0.2222526, 0.11179, 0.05622883196866989
+c, 1.2, 0.296811496, 0.9549360899
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, CU, 58.0461595, 24.5337114, 10.7361221, 4.8310946, 2.2187485, 1.0317571, 0.4817971, 0.2249836183035813
+c, 1.3, 0.106975819, 0.419158923, 0.6968477309
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, CU, 7.4301842578, 2.6524453098, 0.9468764, 0.3380182481291437
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, CU, 4.4393870506, 1.77575482024
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! zinc                 (20s,15p,13d,11f,8g,4h,2i) -> [17s,14p,12d,10f,6g,4h,2i]
+s, ZN, 13633.685831, 5322.927043, 2169.1328768, 921.8277157, 408.1191963, 187.9977722, 89.9712939, 44.6575025, 22.9440081, 12.1748005, 6.6556733, 3.7382364, 2.1507187, 1.2633873, 0.7551357, 0.4575791, 0.2800335, 0.1724073, 0.1063586, 0.0656129513887173
+c, 1.4, 0.1213529715, 0.1817849854, 0.5275214986, 0.8209438129
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+p, ZN, 1755.8281517, 694.0243947, 284.1928341, 120.3241141, 52.5585102, 23.6280004, 10.9028799, 5.1489663, 2.4808533, 1.2154418, 0.6033824, 0.3024039, 0.1524344, 0.0769866, 0.03888188348273094
+c, 1.2, 0.3900854093, 0.9207786778
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, ZN, 459.8116438, 190.0555316, 80.7201762, 35.1496807, 15.6550058, 7.1130249, 3.2879756, 1.5417514, 0.7311281, 0.3495441, 0.1679352, 0.0808155, 0.038890864096687294
+c, 1.2, 0.2833818959, 0.9590071434
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, ZN, 284.5025107, 106.7070905, 45.1599848, 20.5272654, 9.330575, 4.2411704, 1.8535901, 0.8253884, 0.3751765, 0.0654968, 0.01143416714596996
+c, 1.2, 0.0727097624, 0.3958295771
+c, 3.3, 0.9154410065
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, ZN, 63.6779196, 26.7411713, 11.7065231, 5.2997701, 2.4592898, 1.1585798, 0.5485956, 0.2597638352915871
+c, 1.3, 0.106975819, 0.419158923, 0.6968477309
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, ZN, 7.6530892578, 2.7320183098, 0.97528269, 0.34815883993225066
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, ZN, 4.5725686506, 1.82902746024
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! gallium              (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, GA, 15084.392895, 6293.1784189, 2720.6741623, 1217.8278876, 563.8685357, 269.7550336, 133.1718814, 67.7469904, 35.4580503, 19.0602427, 10.5026851, 5.9201047, 3.406008, 1.9953272, 1.1872425, 0.7156034, 0.43573, 0.2672647, 0.1646587, 0.1015942, 0.06268348695598835
+c, 1.4, 0.1433972798, 0.152491655, 0.5377935474, 0.8166771796
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, GA, 1858.1588882, 720.0693954, 289.8021612, 120.8923505, 52.1531869, 23.2081786, 10.623103, 4.9861507, 2.3917971, 1.1683332, 0.5789501, 0.2898828, 0.1460597, 0.0737482, 0.0372368079849541
+c, 1.2, 0.3830703856, 0.9237191563
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GA, 626.0594732, 266.0599191, 116.2681588, 52.1440465, 23.9485614, 11.237719, 5.3743123, 2.6125789, 1.2874019, 0.6412131, 0.3218385, 0.1622911, 0.0819647, 0.04139605958730947
+c, 1.2, 0.2863070981, 0.9581379053
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, GA, 293.6289189, 108.2782269, 45.687331, 20.7669682, 9.4395308, 4.2906957, 1.8661215, 0.8476148, 0.3852795, 0.0602879, 0.009433751046733605
+c, 1.2, 0.1817787779, 0.983339451
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GA, 74.8813442, 31.9327085, 14.2013052, 6.533542, 3.0817932, 1.4760161, 0.7105789, 0.34208459726503665
+c, 1.2, 0.2241212614, 0.9745612655
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, GA, 9.3870333, 3.1290111, 1.0430037, 0.3476679000000001
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! germanium            (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, GE, 16034.583407, 6706.0420415, 2905.3506754, 1302.8414702, 604.1213259, 289.3434117, 142.9593252, 72.7622771, 38.0900318, 20.4726396, 11.2763795, 6.3519255, 3.6510716, 2.1364376, 1.2694976, 0.7640285, 0.4644536, 0.284389, 0.1748948, 0.1077145, 0.06633938522042966
+c, 1.4, 0.1444064453, 0.1520453811, 0.5379435153, 0.8164837751
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, GE, 2729.8036551, 1180.1471294, 522.1942751, 236.1299861, 108.9370624, 51.1846838, 24.447404, 11.8467567, 5.812282, 2.8810197, 1.4395957, 0.7235165, 0.3648981, 0.1842472, 0.09303153594891285
+c, 1.2, 0.1627705847, 0.3595167143
+c, 3.3, 0.9188326664
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, GE, 658.8605571, 279.2134768, 121.7249005, 54.4828222, 24.9824313, 11.7080742, 5.5939567, 2.7175312, 1.338534, 0.6665127, 0.3344981, 0.168669, 0.0851853, 0.043022341604503495
+c, 1.2, 0.2870269331, 0.9579225124
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, GE, 337.8814902, 142.9065974, 62.8921482, 28.5873395, 13.1241873, 5.9655395, 2.6345387, 1.1331344, 0.5602497, 0.254659, 0.11575411157025164
+c, 1.2, 0.065364934, 0.3309549231
+c, 3.3, 0.9413799787
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, GE, 77.889874, 33.2335037, 14.6646594, 6.6477295, 3.0735002, 1.4381707, 0.6756795, 0.3174468696381104
+c, 1.2, 0.2298214826, 0.9732328016
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, GE, 9.3945258, 3.1315082, 1.0438362, 0.3479454444444502
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! arsenic              (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, AS, 16166.206311, 7549.940197, 3621.1930419, 1782.2195879, 899.2141095, 464.6327525, 245.5921989, 132.6328358, 73.0892524, 41.0409333, 23.4476565, 13.6088328, 8.0106486, 4.7741266, 2.8755746, 1.7472671, 1.0689953, 0.6572563, 0.4053072, 0.2501871, 0.15443491999749823
+c, 1.4, 0.1463158041, 0.0535952901, 0.4118329842, 0.4728994038
+c, 5.5, 0.7632031036
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, AS, 2866.0997513, 1234.175518, 544.244408, 245.3938289, 112.9419845, 52.9649465, 25.2600482, 12.2269595, 5.9941338, 2.9696591, 1.4834623, 0.7454676, 0.3759568, 0.189831, 0.0958509290455712
+c, 1.2, 0.1625451645, 0.3616643482
+c, 3.3, 0.9180293942
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AS, 689.4930489, 291.7564882, 127.0308986, 56.7974756, 26.0214703, 12.1868591, 5.8198022, 2.8262531, 1.3917709, 0.6929343, 0.3477396, 0.1753445, 0.0885572, 0.04472554127355007
+c, 1.2, 0.2887726818, 0.9573976907
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, AS, 255.5372448, 113.0120385, 51.4387402, 24.0205902, 11.4688732, 5.5784122, 2.7533956, 1.3735143, 0.689581, 0.346953, 0.17456453151841483
+c, 1.2, 0.2735610727, 0.9618546353
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, AS, 99.6538493, 37.4429097, 16.2331591, 7.3807274, 3.4534966, 1.5864066, 0.6455657, 0.26270381944735355
+c, 1.2, 0.192042385, 0.9813866325
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, AS, 9.6994863, 3.23316211, 1.0777207, 0.3592402322222222
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! selenium             (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, SE, 16815.984018, 7876.3343642, 3787.8461342, 1868.7712507, 944.9478873, 489.2172979, 259.0322062, 140.100823, 77.3037889, 43.4544277, 24.8486721, 14.4322876, 8.5000817, 5.0679077, 3.0534111, 1.8556719, 1.1354388, 0.6981412, 0.4305246, 0.2657532, 0.16404350253212013
+c, 1.4, 0.1502609331, 0.0515283261, 0.4183126132, 0.4725450956
+c, 5.5, 0.7592642319
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, SE, 2975.3156289, 1282.6080248, 566.1349343, 255.4672099, 117.6556065, 55.2046592, 26.3390696, 12.7531727, 6.253456, 3.0985677, 1.54798, 0.7779166, 0.392325, 0.1980958, 0.10002407692000255
+c, 1.2, 0.1650043084, 0.3641193049
+c, 3.3, 0.9166191739
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, SE, 866.5728368, 311.4870458, 132.0353199, 60.2097805, 27.6915456, 12.4059279, 6.1052246, 2.9644177, 1.4596026, 0.7266083, 0.364591, 0.1838183, 0.0928252, 0.04687519009282536
+c, 1.2, 0.2137388475, 0.9768908358
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, SE, 271.8544594, 121.696365, 55.7857453, 26.1156942, 12.4497456, 6.0252518, 2.9509252, 1.4577091, 0.7238303, 0.3600447, 0.17909195843015968
+c, 1.2, 0.2773975274, 0.9607552299
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, SE, 100.5787802, 38.1401772, 16.5542915, 7.4302135, 3.3447284, 1.3351146, 0.614486, 0.28281695383752076
+c, 1.2, 0.2000679508, 0.9797820243
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, SE, 9.6679431, 3.2226477, 1.0742159, 0.3580719666666667
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! bromine              (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, BR, 18095.306651, 8408.8418054, 4014.7685139, 1967.7342548, 989.1062181, 509.3769625, 268.4506966, 144.6061943, 79.512228, 44.5648957, 25.422121, 14.7367157, 8.6663048, 5.1612221, 3.1071865, 1.8873939, 1.1545163, 0.70978, 0.4376878, 0.2701749, 0.16677292944882174
+c, 1.4, 0.1450629052, 0.0579142686, 0.4122994302, 0.4823169854
+c, 5.5, 0.7569558749
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, BR, 3076.1003663, 1316.0389161, 577.1122556, 258.9879094, 118.7340335, 55.5063132, 26.4073046, 12.7589454, 6.2468981, 3.0923127, 1.544004, 0.7757273, 0.3911968, 0.1975261, 0.09973639912496729
+c, 1.2, 0.1651691364, 0.3687210355
+c, 3.3, 0.9147480278
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BR, 826.5709033, 298.3545006, 133.2466347, 63.6708624, 29.1834148, 13.0611018, 6.4290003, 3.1059673, 1.5194996, 0.7507429, 0.3735683, 0.1866863, 0.0934281, 0.04675656365576906
+c, 1.2, 0.2618527742, 0.9651078306
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, BR, 313.2525701, 120.080711, 55.0966963, 27.0413819, 13.0176465, 6.2809991, 2.8802464, 1.385371, 0.7372923, 0.3649227, 0.18061842904814007
+c, 1.2, 0.2269381838, 0.9739091645
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, BR, 112.1374121, 42.9595502, 18.8588002, 8.579437, 3.9274925, 1.624022, 0.761551, 0.35711334304646114
+c, 1.2, 0.1975596464, 0.9802908681
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, BR, 9.4347027, 3.1449009, 1.0483003, 0.3494334333333333
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! krypton              (21s,15p,14d,11f,8g,4h) -> [18s,14p,13d,10f,7g,4h]
+s, KR, 20628.649582, 9586.0796582, 4576.8361058, 2243.2170505, 1127.5810886, 580.68973725, 306.03379412, 164.8510615, 90.64393992, 50.803981098, 28.98121794, 16.799855898, 9.879587472, 5.883793194, 3.54219261, 2.151629046, 1.316148582, 0.8091492, 0.498964092, 0.307999386, 0.19012113957165674
+c, 1.4, 0.1450629052, 0.0579142686, 0.4122994302, 0.4823169854
+c, 5.5, 0.7569558749
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, KR, 3506.7544176, 1500.2843644, 657.90797138, 295.24621672, 135.35679819, 63.277197048, 30.104327244, 14.545197756, 7.121463834, 3.525236478, 1.76016456, 0.884329122, 0.445964352, 0.225179754, 0.1136994950024627
+c, 1.2, 0.1651691364, 0.3687210355
+c, 3.3, 0.9147480278
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, KR, 942.29082976, 340.12413068, 151.90116356, 72.584783136, 33.269092872, 14.889656052, 7.329060342, 3.540802722, 1.732229544, 0.855846906, 0.425867862, 0.212822382, 0.106508034, 0.053302482567576734
+c, 1.2, 0.2618527742, 0.9651078306
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+f, KR, 357.10792991, 136.89201054, 62.810233782, 30.827175366, 14.84011701, 7.160338974, 3.283480896, 1.57932294, 0.840513222, 0.416011878, 0.2059050091148797
+c, 1.2, 0.2269381838, 0.9739091645
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+g, KR, 127.83664979, 48.973887228, 21.499032228, 9.78055818, 4.47734145, 1.85138508, 0.86816814, 0.4071092110729657
+c, 1.2, 0.1975596464, 0.9802908681
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+h, KR, 10.755561078, 3.585187026, 1.195062342, 0.39835411400000004
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! rubidium             (12s,11p,9d,4f,3g) -> [11s,10p,8d,4f,3g]
+s, RB, 9.5346795, 4.8140494, 2.5266538, 1.3740211, 0.7713576, 0.4452058, 0.2630108, 0.1582756, 0.096534, 0.0593582, 0.0365986, 0.02256566947717418
+c, 1.2, 0.1222582047, -0.9924983281
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+p, RB, 13.3024115, 5.9531249, 2.7813521, 1.3509777, 0.6789779, 0.3512143, 0.1858974, 0.1000575, 0.0544064, 0.0296849, 0.016196500558941597
+c, 1.2, 0.0068175631, -0.1816953255
+c, 3.3, 0.983331241
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, RB, 6.5097165, 3.1193471, 1.5396996, 0.7791663, 0.4021904, 0.2106142, 0.1112602, 0.0589475, 0.031231363562621673
+c, 1.2, 0.1213993706, -0.9926037441
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+f, RB, 0.7907985, 0.3190504, 0.0704113, 0.015539084632678724
+c, 1.1, 0.9131515989
+c, 2.2, 0.4076201141
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, RB, 0.90732009, 0.32440031, 0.11598504462531643
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! strontium            (12s,11p,9d,4f,3g) -> [11s,10p,8d,4f,3g]
+s, SR, 5.3293264, 3.288602, 2.0293587, 1.2523157, 0.7728146, 0.4769165, 0.294316, 0.1816305, 0.1120899, 0.0691744, 0.0426899, 0.026345404687427725
+c, 1.2, 0.8212722484, -0.5705364966
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+p, SR, 13.7237561, 7.6217887, 4.2330144, 2.3509875, 1.3057423, 0.7252203, 0.4027973, 0.2237207, 0.1242589, 0.069016, 0.03833293434916935
+c, 1.2, 0.1811827767, -0.9834494402
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, SR, 7.6111904, 3.5334978, 1.7186455, 0.869861, 0.4546186, 0.2432642, 0.1320588, 0.0720382, 0.03929690606941756
+c, 1.2, 0.1158669847, -0.9932647391
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+f, SR, 1.2064167, 0.5393565, 0.2445374, 0.11087015730552982
+c, 1.1, 0.7834516452
+c, 2.2, 0.6214527493
+c, 3.3, 1.0
+c, 4.4, 1.0
+g, SR, 1.19211375, 0.3973712, 0.13245705000000207
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! yttrium              (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, Y, 29.0692727, 17.9378014, 11.0690915, 6.8306451, 4.2151955, 2.6012328, 1.6052605, 0.9906399, 0.6113494, 0.3772816, 0.2328326, 0.1436888, 0.0886752, 0.05472445378512451
+c, 1.3, 0.0061894993, -0.0505618901, 0.278321415
+c, 4.4, -0.9580240721
+c, 5.5, -0.0461763201
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, Y, 49.663355, 27.5813453, 15.3180307, 8.507416, 4.7249672, 2.6242516, 1.4575277, 0.8095283, 0.4496247, 0.2497299, 0.138705, 0.0770396, 0.04278937290047223
+c, 1.3, 0.0062102523, -0.0318889124, 0.1173280869
+c, 4.4, -0.433041197
+c, 5.5, 0.6551135196
+c, 6.6, 0.6070257393
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, Y, 16.6614798, 9.2533179, 5.1391386, 2.8542428, 1.585251, 0.8804618, 0.4890206, 0.2716107, 0.150858, 0.0837896, 0.046538447203065145
+c, 1.2, 0.0529048187, -0.2880559684
+c, 3.3, 0.8978105447
+c, 4.4, 0.3288784958
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, Y, 15.6886021, 8.3260472, 4.4187848, 2.3448821, 1.1839648, 0.5687937, 0.3018478, 0.1524111, 0.0808822, 0.04292292540923857
+c, 1.2, 0.0035030446, -0.0185499806
+c, 3.3, 0.1416413304
+c, 4.4, -0.3179984455
+c, 5.5, -0.8599000217
+c, 6.6, -0.3728676732
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, Y, 2.5096221, 1.2671094, 0.6397793, 0.323038, 0.1714306, 0.0909868, 0.04829124890328799
+c, 1.1, 0.1164300797
+c, 2.2, 0.4896445551
+c, 3.3, 0.6672690769
+c, 4.4, 0.5490393658
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, Y, 1.4404342592, 0.4232071786, 0.1243405, 0.036531894358206904
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, Y, 0.7025163, 0.2064029943, 0.0606422883796516
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! zirconium            (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, ZR, 10.1405664, 6.2574482, 3.8613576, 2.382812, 1.4704348, 0.9074178, 0.5599813, 0.3455762, 0.213264, 0.1316115, 0.0812216, 0.0501246, 0.0309336, 0.019090179452005602
+c, 1.3, 0.0887368072, -0.6391300535, 0.7639624034
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, ZR, 51.0308336, 28.3407966, 15.7398121, 8.7416674, 4.855069, 2.6965102, 1.4976607, 0.8318186, 0.4620051, 0.2566062, 0.1425242, 0.0791609, 0.04396760752777424
+c, 1.3, 0.0133559303, -0.0694795478, 0.2575904216
+c, 4.4, -0.9636604102
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, ZR, 17.1176527, 9.5066635, 5.2798425, 2.9323888, 1.6286534, 0.9045679, 0.5024095, 0.2790471, 0.1549883, 0.0860837, 0.04781266331516637
+c, 1.2, 0.037203766, -0.2648004296
+c, 3.3, 0.9477898396
+c, 4.4, -0.1737556679
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, ZR, 13.5799584, 7.3343668, 4.0210026, 2.030232, 1.0775168, 0.5718834, 0.3034875, 0.153239, 0.0813215, 0.0431560266136558
+c, 1.2, 0.0163953469, -0.058300197
+c, 3.3, -0.0918150763
+c, 4.4, 0.7005533085
+c, 5.5, 0.7050725731
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, ZR, 4.070189, 1.9340867, 0.9233032, 0.4566178, 0.2398795, 0.1053402, 0.04625888304769686
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, ZR, 2.2964877252, 1.1057649858, 0.5324288, 0.25636589212883
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, ZR, 0.9165902142, 0.441340669, 0.21250672666560483
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! niobium              (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, NB, 10.4459257, 6.4458765, 3.9776333, 2.4545647, 1.5147135, 0.9347425, 0.5768439, 0.3559825, 0.2196859, 0.1355746, 0.0836674, 0.051634, 0.0318651, 0.019665038501956077
+c, 1.3, 0.0692957187, -0.5419340696, 0.837559292
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, NB, 51.6493582, 28.6843042, 15.9305881, 8.8476217, 4.9139154, 2.7291936, 1.5158132, 0.8419007, 0.4676049, 0.2597164, 0.1442517, 0.0801204, 0.04450053965506125
+c, 1.3, 0.0063876253, -0.0342421541, 0.1834819542
+c, 4.4, -0.9824057439
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, NB, 17.419079, 9.6740673, 5.3728157, 2.9840255, 1.6573325, 0.9204965, 0.5112565, 0.2839608, 0.1577175, 0.0875995, 0.0486545399226465
+c, 1.2, 0.0283741365, -0.2323247793
+c, 3.3, 0.8530575975
+c, 4.4, -0.4663827191
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, NB, 15.1152947, 8.0217891, 4.2573095, 2.149545, 1.1408405, 0.6054919, 0.3213229, 0.1622446, 0.0861006, 0.04569220374890752
+c, 1.2, 0.0224595312, -0.0805548685
+c, 3.3, -0.0555790571
+c, 4.4, 0.7615437946
+c, 5.5, 0.6402878258
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, NB, 4.7948284, 2.2705538, 1.0823993, 0.5184709, 0.2490662, 0.1197633, 0.05758809516060389
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, NB, 2.6601892559, 1.1823321177, 0.5254924, 0.23355727068883295
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, NB, 1.8753468691, 0.6360885, 0.21575132926018434
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! molybdenum           (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, MO, 19.2440935, 11.8749696, 7.327828, 4.5219423, 2.7904935, 1.7220372, 1.0626954, 0.6558117, 0.4047182, 0.2497635, 0.154137, 0.0951231, 0.0587037, 0.03622804969234602
+c, 1.3, 0.0890177671, -0.051332129, -0.9947064138
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, MO, 55.3095869, 30.7170713, 17.0595391, 9.474625, 5.2621492, 2.922603, 1.6232342, 0.9015636, 0.5007426, 0.2781217, 0.1544744, 0.0857983, 0.04765416329754314
+c, 1.3, 0.0062934612, -0.0339889999, 0.1835840798
+c, 4.4, -0.9823960636
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, MO, 9.6300117, 5.3482381, 2.9703223, 1.6496969, 0.9162443, 0.5088898, 0.2826444, 0.1569857, 0.087193, 0.0484288, 0.02689835960960169
+c, 1.2, 0.1808753087, -0.9835060359
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, MO, 18.8330311, 9.5085489, 4.8008444, 2.4239795, 1.2239023, 0.6495763, 0.3447176, 0.1740572, 0.0923694, 0.049018977993211435
+c, 1.2, 0.0168036972, -0.055424698
+c, 3.3, -0.1357025431
+c, 4.4, 0.8056176255
+c, 5.5, 0.573768943
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, MO, 5.4241407, 2.5727409, 1.2203011, 0.5788181, 0.2745489, 0.1302261, 0.06176982359503171
+c, 1.1, 0.0364047337
+c, 2.2, -0.665559425
+c, 3.3, -0.745456469
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, MO, 3.1098489738, 1.4334019474, 0.6606884, 0.304526697962375
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, MO, 2.1682827876, 0.7720063, 0.2748690026264405
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! technetium           (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, TC, 20.0804651, 12.3910701, 7.6463043, 4.7184714, 2.9117717, 1.796879, 1.1088814, 0.684314, 0.4223078, 0.2606185, 0.160836, 0.1002499, 0.0505537, 0.02549305868325056
+c, 1.3, 0.0078824279, 0.1232048756, -0.9923499514
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, TC, 55.1625136, 30.6353917, 17.0141762, 9.4494311, 5.2481566, 2.9148315, 1.6189179, 0.8991663, 0.4994111, 0.2773821, 0.1540636, 0.0855701, 0.047527397866919896
+c, 1.3, 0.0078295291, -0.0284385496, 0.1313183158
+c, 4.4, -0.9909013308
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, TC, 10.0315092, 5.5712185, 3.0941619, 1.7184766, 0.9544446, 0.5301066, 0.2944285, 0.1635308, 0.0908282, 0.0504479, 0.028019828802178178
+c, 1.2, 0.1401948773, -0.9901239298
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, TC, 20.7995492, 10.501418, 5.3021417, 2.677088, 1.3517004, 0.682501, 0.3621901, 0.1828796, 0.0970513, 0.051503583951900585
+c, 1.2, 0.1080115955, -0.3266478221
+c, 3.3, -0.9389540434
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, TC, 5.8928531, 2.6977834, 1.2350907, 0.5654549, 0.2588818, 0.118524, 0.054263909537093764
+c, 1.1, 0.0328744876
+c, 2.2, -0.7217344625
+c, 3.3, -0.6913889164
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, TC, 3.6896895342, 1.6637772958, 0.7502406, 0.3383030645442951
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, TC, 2.7751992433, 0.9596245, 0.3318245287157217
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! ruthenium            (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, RU, 21.1907964, 13.0762232, 8.0690998, 4.979375, 3.0727755, 1.8962358, 1.170196, 0.7221526, 0.4456589, 0.2750292, 0.1697293, 0.1047456, 0.0646421, 0.039892855570162374
+c, 1.3, 0.0185695731, 0.0849198074, -0.9962147345
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, RU, 59.7772943, 33.1982847, 18.4375467, 10.2399507, 5.6872065, 3.1586802, 1.7543532, 0.9743886, 0.5411908, 0.3005874, 0.1669523, 0.0927287, 0.05150340428787144
+c, 1.3, 0.0027582794, -0.0112831315, -0.0836641703
+c, 4.4, 0.9964263091
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, RU, 11.0996565, 6.0268465, 3.2897082, 1.8039154, 0.9930413, 0.5484133, 0.3036215, 0.1683964, 0.0934974, 0.0519304, 0.02884322392023736
+c, 1.2, 0.1339476717, -0.9909884062
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, RU, 22.60153666, 12.1102846, 6.4888647, 3.0480059, 1.4899979, 0.6604441, 0.3624594, 0.1820962, 0.0974788, 0.05218184920629865
+c, 1.2, 0.1080115955, -0.3266478221
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, RU, 6.6553623, 3.0752028, 1.4209739, 0.6566074, 0.30341, 0.1402024, 0.06478597595913121
+c, 1.1, 0.044354986
+c, 2.2, -0.7187861142
+c, 3.3, -0.6938149301
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, RU, 4.3021889116, 1.8689379626, 0.8118958, 0.35270019832045113
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, RU, 2.9845462582, 0.9819413, 0.3230671040854334
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! rhodium              (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, RH, 22.1158121, 13.6470235, 8.4213303, 5.1967335, 3.2069076, 1.9790098, 1.2212772, 0.7536758, 0.4651127, 0.2870347, 0.1771383, 0.109318, 0.0674638, 0.04163417104630528
+c, 1.3, 0.0365940781, 0.0421575051, -0.9984405932
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, RH, 61.8258542, 34.3359854, 19.0693989, 10.5908725, 5.8821063, 3.2669278, 1.8144746, 1.0077808, 0.5597373, 0.3108884, 0.1726737, 0.0959065, 0.053268429078950644
+c, 1.3, 0.0226383521, -0.0966064871, 0.0772354232
+c, 4.4, 0.9920631941
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, RH, 12.4420768, 6.5758313, 3.51534, 1.898139, 1.0337097, 0.5669286, 0.3126457, 0.1730991, 0.0960664, 0.0533573, 0.02963576717031137
+c, 1.2, 0.1314136597, -0.9913276199
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, RH, 14.4458464, 7.0648583, 3.3361511, 1.6177066, 0.6851303, 0.3781981, 0.1894784, 0.1013677, 0.0554961, 0.030382627949632868
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, RH, 17.8874113, 3.3589032, 1.5443903, 0.7101073, 0.3265091, 0.116138, 0.04130982886541294
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, RH, 4.8812211669, 2.0408373667, 0.8532736, 0.3567534818486034
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, RH, 3.5555108989, 1.111583, 0.3475215801676417
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! palladium            (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, PD, 37.9553222, 23.4211238, 14.4527501, 8.918673, 5.5037188, 3.3963915, 2.095965, 1.293464, 0.7982299, 0.4926111, 0.3040061, 0.1876123, 0.115782, 0.07145305251308148
+c, 1.3, 0.0346188442, -0.1852503773, 0.198550297
+c, 4.4, 0.9618012336
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, PD, 61.8683171, 34.3595679, 19.0824961, 10.5981465, 5.8861462, 3.2691716, 1.8157208, 1.008473, 0.5601218, 0.311102, 0.1727923, 0.0959724, 0.053305046357737
+c, 1.3, 0.0541658885, -0.2660583662, 0.6068231524
+c, 4.4, 0.7470238711
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, PD, 20.5337754, 11.4038822, 6.3335261, 3.5175975, 1.9536793, 1.08509, 0.602674, 0.3347357, 0.1859189, 0.1032632, 0.05735451572830949
+c, 1.2, 0.0781986981, -0.0632658239
+c, 3.3, -0.9949283387
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, PD, 22.7453167, 11.4838103, 6.0939129, 3.0768587, 1.47815, 0.7463479, 0.3960724, 0.1999877, 0.1061303, 0.05632166667295039
+c, 1.2, 0.2107040257, -0.965220997
+c, 3.3, 0.1547651141
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, PD, 8.4529232, 4.3105639, 2.1764574, 1.0989391, 0.5548831, 0.2829777, 0.14431215997980476
+c, 1.1, 0.0497396394
+c, 2.2, -0.6107040221
+c, 3.3, -0.7902952395
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, PD, 5.3216627761, 2.1592147134, 0.8760811, 0.3554616819781856
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, PD, 3.8016977035, 1.1419372, 0.34301006298930736
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! silver               (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, AG, 20.9322856, 12.9167037, 7.9706633, 4.9186306, 3.0352901, 1.8731032, 1.1559206, 0.7133429, 0.4402222, 0.2716741, 0.1676587, 0.1034678, 0.0638535, 0.039406167544395444
+c, 1.3, 0.2689131021, -0.9212768569, 0.2809531925
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AG, 59.3457811, 32.9586368, 18.3044519, 10.1660318, 5.6461523, 3.1358787, 1.741689, 0.9673548, 0.5372841, 0.2984175, 0.1657471, 0.0920593, 0.051131601798704164
+c, 1.3, 0.0544049725, -0.2808182987, 0.9582177112
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, AG, 15.3703547, 7.50633, 3.7725723, 1.9451305, 1.0253688, 0.5506102, 0.300027, 0.1652233, 0.091572, 0.050861, 0.028249260920368675
+c, 1.2, 0.1228469968, -0.9924256221
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, AG, 20.3841749, 10.8180194, 5.7406093, 2.8984733, 1.3247064, 0.7030773, 0.3731096, 0.1883931, 0.0999772, 0.05305629834553389
+c, 1.2, 0.0413910282, -0.2177827687
+c, 3.3, 0.231168622
+c, 4.4, 0.9473217598
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, AG, 9.2469927, 4.6688112, 2.357341, 1.190271, 0.6009989, 0.3034611, 0.15322596965353846
+c, 1.1, 0.0387238409
+c, 2.2, -0.6229089964
+c, 3.3, -0.781335297
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, AG, 5.1689245728, 2.0892713979, 0.8444803, 0.34133764421649526
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, AG, 3.257376265, 0.973481, 0.2909290116538011
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! cadmium              (14s,13p,11d,10f,7g,4h,3i) -> [12s,11p,10d,9f,7g,4h,3i]
+s, CD, 31.9681654, 19.7266237, 12.1729412, 7.5118217, 4.6355499, 2.8606371, 1.7653428, 1.0894301, 0.6723153, 0.4149055, 0.2560515, 0.1580179, 0.0975183, 0.06018190872610003
+c, 1.3, 0.0175545171, -0.1904267709, 0.981544438
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, CD, 53.2252592, 29.5595063, 16.4166547, 9.1175761, 5.0638464, 2.8124654, 1.562063, 0.8675884, 0.4818723, 0.2676407, 0.148653, 0.082565, 0.04585833602416366
+c, 1.3, 0.0487481572, -0.262588058, 0.9636758423
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, CD, 17.7468808, 9.8561192, 5.4739243, 3.0401805, 1.6885211, 0.9378189, 0.5208776, 0.2893046, 0.1606855, 0.089248, 0.04957015725749989
+c, 1.2, 0.1228469968, -0.9924256221
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+f, CD, 17.9404044, 9.6174651, 5.0534869, 2.5517851, 1.1663405, 0.6252916, 0.3285762, 0.1659229, 0.0871892, 0.045816198949271005
+c, 1.2, 0.1137176374, -0.9935131096
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, CD, 9.9761619, 5.0370019, 2.5432543, 1.2841446, 0.6483984, 0.3273944, 0.1653105454167684
+c, 1.1, 0.0363583155
+c, 2.2, -0.6317525467
+c, 3.3, -0.7338045117
+c, 4.4, -0.2471795525
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, CD, 4.8827462892, 1.9223154192, 0.756807, 0.29795153778008043
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, CD, 2.9029079055, 0.8376204, 0.24169142023653498
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! indium               (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, IN, 30.181222, 18.6239529, 11.4925031, 7.091929, 4.3764339, 2.7007344, 1.6666644, 1.0285336, 0.6347345, 0.3917133, 0.2417388, 0.1491851, 0.0920672, 0.056817800945536796
+c, 1.3, 0.0069329592, 0.1238076924, -0.992282011
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, IN, 50.7861382, 28.2049011, 15.6643389, 8.6997506, 4.8317887, 2.6835803, 1.4904793, 0.82783, 0.4597898, 0.2553757, 0.1418408, 0.0787813, 0.043756755670371295
+c, 1.3, 0.0244189912, -0.1846203947, 0.9825065001
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, IN, 30.7337846, 17.0685858, 9.479546, 5.2648383, 2.9240786, 1.6240468, 0.9020125, 0.5009912, 0.2782596, 0.1545509, 0.0858408, 0.04767777440726647
+c, 1.2, 0.0919840772, -0.995760478
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, IN, 39.2951929, 17.8614509, 3.8220893, 1.7832282, 0.6655539, 0.3465798, 0.1575363, 0.0820353, 0.042718982520790455
+c, 1.2, 0.0371311148, -0.1176287363
+c, 3.3, 0.9923632202
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, IN, 13.2089716, 5.5040883, 2.7790828, 1.389324, 0.7085211, 0.357752, 0.1806389301659471
+c, 1.2, 0.0003583793, 0.6871961038
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, IN, 4.6768938958, 1.827047514, 0.7137435, 0.27882678468330735
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 0.7614701599
+c, 4.4, 1.0
+!
+! tin                  (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, SN, 31.7227853, 19.5752068, 12.0795046, 7.4541627, 4.5999686, 2.8386796, 1.7517925, 1.0810679, 0.6671548, 0.4117208, 0.2540861, 0.156805, 0.0967697, 0.059719873971429485
+c, 1.3, 0.0247294429, 0.0585738192, -0.9979767344
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SN, 52.9858919, 29.4265698, 16.3428249, 9.0765721, 5.0410731, 2.7998171, 1.555038, 0.8636867, 0.4797052, 0.2664371, 0.1479845, 0.0821937, 0.04565210761728424
+c, 1.3, 0.0196696971, -0.1586341233, 0.9871414883
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, SN, 32.0206215, 17.7832549, 9.8764587, 5.4852794, 3.0465111, 1.6920464, 0.9397802, 0.5219679, 0.2899104, 0.161022, 0.089435, 0.0496740769894797
+c, 1.2, 0.0554160976, -0.9984633474
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, SN, 15.649368, 8.5543315, 3.8883324, 1.7381424, 0.7048319, 0.3651702, 0.1659864, 0.0907323, 0.04959653479616402
+c, 1.2, 0.1030558348, -0.0831832551
+c, 3.3, -0.9911912232
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, SN, 11.7640783, 5.939689, 2.999023, 1.5142697, 0.7645943, 0.386065, 0.1949349926163457
+c, 1.2, 0.0003583793, 0.6871961038
+c, 3.3, 0.7264718759
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, SN, 4.365573166, 1.7269119108, 0.6831233, 0.270226547216707
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 0.6698122348
+c, 4.4, 1.0
+!
+! antimony             (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, SB, 33.2925021, 20.5438333, 12.6772264, 7.8230119, 4.8275856, 2.979144, 1.8384752, 1.1345617, 0.7001672, 0.4320937, 0.2666588, 0.1645641, 0.1015581, 0.06267495568966744
+c, 1.3, 0.0119315607, 0.1208780747, -0.9925956523
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, SB, 55.04612, 30.5707507, 16.9782761, 9.4294927, 5.237083, 2.9086812, 1.6155019, 0.897269, 0.4983573, 0.2767969, 0.1537385, 0.0853896, 0.047427181793499994
+c, 1.3, 0.0220656824, -0.1795365944, 0.9835037961
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, SB, 33.2532878, 18.4678393, 10.256663, 5.6964408, 3.1637896, 1.7571834, 0.975958, 0.5420616, 0.3010708, 0.1672207, 0.0928779, 0.051586342530619715
+c, 1.2, 0.0554160976, -0.9984633474
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, SB, 22.1884226, 10.951232, 5.4050467, 2.7237062, 1.3464517, 0.6793714, 0.3498164, 0.1766179, 0.08917215602358837
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, SB, 12.1591086, 6.2005313, 3.1307255, 1.5313478, 0.7669703, 0.3872647, 0.19554075022995024
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, SB, 4.8054063054, 1.87636377, 0.7326625, 0.286082233887009
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 0.5837242599
+c, 4.4, 1.0
+!
+! tellurium            (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, TE, 34.6418548, 21.3764795, 13.1910373, 8.1400804, 5.0232488, 3.0998894, 1.912989, 1.1805457, 0.7285451, 0.4496066, 0.2774666, 0.1712339, 0.1056743, 0.06521522712786429
+c, 1.3, 0.01697146, 0.0828237187, -0.9964196913
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, TE, 124.0498215, 68.9145985, 38.2974685, 21.2964557, 11.857492, 6.6185914, 3.7127721, 2.0621179, 1.1453327, 0.6361389, 0.3533243, 0.1962436, 0.10899774100156712
+c, 1.3, 0.0520196681, -0.264475726, 0.9629883408
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, TE, 34.2740722, 18.9832062, 10.5203164, 5.8332891, 3.2358896, 1.7957231, 0.9968286, 0.5534864, 0.3073752, 0.1707166, 0.0948195, 0.05266469447171511
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, TE, 22.4893947, 11.3553292, 5.7335545, 2.8950095, 1.4329622, 0.7235411, 0.3726791, 0.1881761, 0.095015375456284
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, TE, 12.7853694, 6.5198927, 3.2919751, 1.6457301, 0.8392818, 0.4237768, 0.21397673131746694
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, TE, 4.974239669, 1.8594927738, 0.695124, 0.2598543980294977
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! iodine               (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, I, 78.6636245, 48.5410314, 29.9537888, 18.4842362, 11.4066339, 7.0391304, 4.3439548, 2.6807457, 1.6543571, 1.0209523, 0.6300623, 0.3888326, 0.2399618, 0.14808857451571708
+c, 1.3, 0.0226723938, -0.1815234984, 0.9831252118
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, I, 58.5649439, 32.5249863, 18.0636126, 10.0322731, 5.5718636, 3.0946187, 1.7187729, 0.954627, 0.5302148, 0.2944911, 0.1635663, 0.0908481, 0.05045891038441293
+c, 1.3, 4.78185e-5, 0.0916924644, -0.9957873717
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, I, 36.6604167, 20.124038, 11.0738635, 6.1069764, 3.3742113, 1.8672931, 1.0347167, 0.5739491, 0.3185972, 0.1769296, 0.0982704, 0.05458143530624609
+c, 1.2, 0.0382846973, 0.9992668722
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, I, 23.9242988, 12.0791854, 6.0988158, 3.0793646, 1.524193, 0.7696014, 0.3964031, 0.200155, 0.10106385148097984
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, I, 13.3900888, 6.8285453, 3.447896, 1.5914891, 0.7004476, 0.2395274, 0.08190958945502848
+c, 1.2, 0.0361448816, 0.9993465603
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, I, 6.0092723096, 2.1631969278, 0.7787001, 0.2803137513498136
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! xenon                (14s,13p,12d,9f,7g,4h) -> [12s,11p,11d,8f,6g,4h]
+s, XE, 90.463168175, 55.82218611, 34.44685712, 21.25687163, 13.117628985, 8.09499996, 4.99554802, 3.082857555, 1.902510665, 1.174095145, 0.724571645, 0.44715749, 0.27595607, 0.1703018606930746
+c, 1.3, 0.0226723938, -0.1815234984, 0.9831252118
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, XE, 67.349685485, 37.403734245, 20.77315449, 11.537114065, 6.40764314, 3.558811505, 1.976588835, 1.09782105, 0.60974702, 0.338664765, 0.188101245, 0.104475315, 0.05802774694207486
+c, 1.3, 4.78185e-5, 0.0916924644, -0.9957873717
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, XE, 42.159479205, 23.1426437, 12.734943025, 7.02302286, 3.880342995, 2.147387065, 1.189924205, 0.660041465, 0.36638678, 0.20346904, 0.11301096, 0.06276865060218301
+c, 1.2, 0.0382846973, 0.9992668722
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, XE, 27.51294362, 13.89106321, 7.01363817, 3.54126929, 1.75282195, 0.88504161, 0.455863565, 0.23017825, 0.11622342920312681
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+g, XE, 15.39860212, 7.852827095, 3.9650804, 1.830212465, 0.80551474, 0.27545651, 0.09419602787328274
+c, 1.2, 0.0361448816, 0.9993465603
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, XE, 6.910663156, 2.487676467, 0.895505115, 0.32236081404839817
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+!
+! caesium              (12s,11p,9d,6f,3g,2h) -> [12s,10p,8d,5f,3g,2h]
+s, CS, 4.9584535, 2.9755412, 1.7960138, 1.0896642, 0.6640882, 0.406271, 0.2493252, 0.1533832, 0.0945254, 0.0583144, 0.0359878, 0.02220929562578025
+c, 1.1, 0.1484982006
+c, 2.2, -0.9889126779
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+p, CS, 6.5895312, 3.5704708, 1.9457743, 1.0656984, 0.5861718, 0.3235446, 0.1790722, 0.0993048, 0.0551344, 0.0306228, 0.01700854420906004
+c, 1.2, 0.123094252, -0.9923949844
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, CS, 3.7189918, 2.0654526, 1.1471363, 0.6371223, 0.3538643, 0.1965419, 0.1091632, 0.0606315, 0.03367598963982367
+c, 1.2, 0.1635555757, -0.8381255278
+c, 3.3, 0.5203798356
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+f, CS, 1.6762353, 0.8396078, 0.3862396, 0.2032813, 0.0630225, 0.01953861720802651
+c, 1.2, 0.1487797035, -0.5365108521
+c, 3.3, -0.8216809018
+c, 4.4, -0.1219065257
+c, 5.5, 1.0
+c, 6.6, 1.0
+g, CS, 0.8782985, 0.3992266, 0.18146664049586786
+c, 1.1, 0.3470210531
+c, 2.2, 0.912825977
+c, 3.3, 1.0
+h, CS, 0.414114, 0.1656456
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! barium               (12s,11p,9d,6f,3g,2h) -> [12s,10p,8d,5f,3g,2h]
+s, BA, 5.0222099, 3.0993849, 1.9127784, 1.1804873, 0.7285586, 0.4496485, 0.2775149, 0.1712786, 0.1057115, 0.0652443, 0.0402684, 0.02485342073652411
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+p, BA, 13.5381573, 7.4438034, 4.1025548, 2.2657055, 1.2534489, 0.694429, 0.3851503, 0.2137848, 0.1187217, 0.0659405, 0.036624724378525576
+c, 1.2, 0.027419017, -0.2145835697
+c, 3.3, 0.9763206897
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+d, BA, 11.5998793, 4.789978, 2.1032464, 0.9740063, 0.4710887, 0.2353109, 0.1198954, 0.0614999, 0.03154614522333635
+c, 1.2, 0.1258448236, -0.9920499384
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+f, BA, 1.8926723, 0.9556233, 0.4872888, 0.2460445, 0.130572, 0.06929253522838347
+c, 1.2, 0.2408632622, -0.5324590166
+c, 3.3, -0.8114630519
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+g, BA, 1.0831155, 0.4923252, 0.22378416942148835
+c, 1.1, 0.2158879037
+c, 2.2, 0.9764181548
+c, 3.3, 1.0
+h, BA, 0.4989247, 0.19956988
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! lanthanum            (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, LA, 14.4129455, 8.8938089, 5.4882079, 3.3867279, 2.0899519, 1.289727, 0.7959102, 0.4911729, 0.3031154, 0.1870614, 0.1154416, 0.0712429, 0.0439664, 0.027133150516893616
+c, 1.3, 0.0157610261, -0.129207181, 0.9914923572
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, LA, 45.1021448, 25.0482037, 13.9111834, 7.726073, 4.2910141, 2.3832336, 1.3236646, 0.7351791, 0.40833, 0.226794, 0.125966, 0.0699641, 0.038859496124430404
+c, 1.4, 0.0037455417, -0.0187488981, 0.0684467985, -0.2573276002
+c, 5.5, 0.9637074202
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, LA, 14.1035061, 7.8326476, 4.3500934, 2.4159953, 1.341838, 0.7452631, 0.4139269, 0.2299011, 0.1276912, 0.0709223, 0.0393917, 0.021878958083564694
+c, 1.3, 0.0253685047, -0.1808601813, 0.9831815874
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, LA, 13.3390603, 7.3779832, 3.9255167, 1.9820205, 1.0113864, 0.5052994, 0.2681526, 0.1353975, 0.0718533, 0.0381314036144685
+c, 1.3, 0.0148638378, -0.0473923306, -0.0043164343
+c, 4.4, 0.9987564276
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, LA, 2.2683344, 1.1047896, 0.5380988, 0.2620901, 0.1276559, 0.062177200912243526
+c, 1.2, 0.1104726501, -0.3972466402
+c, 3.3, -0.9110383638
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, LA, 1.0590148831, 0.3859485301, 0.1406555, 0.051260642643525374
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, LA, 0.5491248, 0.2001236363, 0.07293327455968968
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! cerium               (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, CE, 794.0889083, 489.9995856, 302.3625588, 186.5802632, 115.1352886, 71.0486685, 43.8437651, 27.0560146, 16.6964278, 10.3035465, 6.3584756, 3.9239373, 2.4215507, 1.4944011, 0.9222371, 0.5691405, 0.3512348, 0.2167586, 0.1337691, 0.0825534, 0.050946473076069136
+c, 1.6, -0.3687576, 1.6782299, -4.026906, 7.063059, -10.5772461, 14.9802931
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, CE, 271.3644992, 150.7049413, 83.6968257, 46.4833002, 25.8161116, 14.3380487, 7.9633179, 4.4228507, 2.4564853, 1.3643605, 0.7577861, 0.4208876, 0.2337691, 0.1298401, 0.0721159, 0.040054675195182375
+c, 1.3, 0.0564516613, -0.2694607105, 0.9613553638
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, CE, 162.5323205, 90.2642232, 50.1301408, 27.8412624, 15.4626884, 8.5878911, 4.7697197, 2.6491304, 1.4713546, 0.8172111, 0.4538929, 0.2521007, 0.1400218, 0.077771, 0.04319561983205473
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, CE, 95.447237, 53.0741973, 29.5497, 16.4934452, 9.2519067, 5.1384868, 2.8539347, 1.5577044, 0.8673324, 0.4841393, 0.271589, 0.150846, 0.083783, 0.04653481755565278
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, CE, 17.733093, 9.1553003, 4.7269678, 2.4406823, 1.2602452, 0.6507447, 0.3360274, 0.1735177, 0.0896014, 0.04626854137624
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, CE, 21.4023134, 9.8739961, 4.7697232, 2.2647117, 1.113053, 0.5376935, 0.2979433, 0.1088505, 0.039767403228231676
+c, 1.2, 0.2201163441, 0.975473626
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, CE, 35.6400887, 14.2161793, 6.1961243, 2.7908661, 1.2548772, 0.5483738, 0.2396360572384613
+c, 1.2, 0.3230438611, 0.9463839938
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! praseodymium         (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, PR, 784.6900534, 484.199939, 298.7837885, 184.3718948, 113.7725446, 70.2077348, 43.3248293, 26.735779, 16.4988085, 10.1815935, 6.2832165, 3.8774935, 2.3928891, 1.4767133, 0.9113215, 0.5624041, 0.3470776, 0.2141931, 0.1321858, 0.0815763, 0.050343476543547046
+c, 1.6, -0.3383529, 1.5459595, -3.7223654, 6.5668622, -9.9626177, 14.5923537
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, PR, 269.4276829, 149.6293114, 83.0994544, 46.1515338, 25.6318536, 14.2357134, 7.9064812, 4.3912834, 2.4389525, 1.3546226, 0.7523776, 0.4178836, 0.2321006, 0.1289134, 0.0716011, 0.03976869372159915
+c, 1.3, 0.0568303539, -0.2670640048, 0.9620016259
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, PR, 162.639305, 90.3236382, 50.1631382, 27.8595885, 15.4728665, 8.5935439, 4.7728593, 2.6508742, 1.4723231, 0.817749, 0.4541917, 0.2522667, 0.140114, 0.0778222, 0.04322405193513852
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, PR, 95.9081026, 53.3304653, 29.6923803, 16.5730835, 9.2965794, 5.1632979, 2.8677149, 1.5652258, 0.8715203, 0.4864769, 0.2729004, 0.1515744, 0.0841875, 0.04675944721701026
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, PR, 32.9721291, 18.1445335, 9.5943324, 5.023082, 2.5441028, 1.3632576, 0.7208915, 0.3774355, 0.189801, 0.09544523395653033
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, PR, 24.3443249, 10.7919695, 5.2131586, 2.4560068, 1.1458866, 0.5876822, 0.2838992, 0.1245729, 0.05466168067542987
+c, 1.2, 0.2239979708, 0.9745896106
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, PR, 37.9224343, 15.1377734, 6.5597077, 2.9266317, 1.2865281, 0.5364872, 0.22371724003839485
+c, 1.2, 0.3288945467, 0.944366654
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! neodymium            (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, ND, 741.4202548, 459.2617421, 286.0911723, 177.2194508, 110.4671918, 68.5154504, 42.7074302, 26.3573095, 16.2668129, 10.0393893, 6.1960544, 3.8240708, 2.3601471, 1.4566471, 0.8990243, 0.5548684, 0.3424599, 0.2113636, 0.1304521, 0.0813193, 0.050691622078065435
+c, 1.6, -0.2786534, 1.3223421, -3.2239265, 5.7994617, -8.9393167, 13.5890128
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, ND, 267.4034864, 148.5051539, 82.4751324, 45.8047997, 25.4392828, 14.1287612, 7.8470802, 4.3582919, 2.4206288, 1.3444454, 0.746725, 0.4147441, 0.2303568, 0.1279448, 0.0710632, 0.039469977632854175
+c, 1.3, 0.0827135377, -0.3784394901, 0.9219230028
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, ND, 650.5448184, 298.4832161, 139.4235105, 66.2175592, 31.9336644, 15.615333, 7.7311118, 3.8695204, 1.9548368, 0.9951671, 0.5096722, 0.2621557, 0.1351935, 0.0697797, 0.036016572779682454
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, ND, 217.5536942, 119.7446636, 61.4548354, 32.9646764, 16.8409275, 8.3963587, 4.2481859, 2.2628675, 1.0976556, 0.532111, 0.2877789, 0.1474971, 0.0798887, 0.04327003302227638
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, ND, 47.7036562, 19.1293454, 10.250985, 5.4389944, 2.8858842, 1.5312456, 0.8124841, 0.4311092, 0.2133282, 0.10556239791505259
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, ND, 53.0345278, 22.0880996, 10.6214202, 5.1308677, 2.3605758, 1.1353834, 0.5784233, 0.2794269, 0.1349865962239246
+c, 1.2, 0.1230263271, 0.9924034073
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, ND, 40.1764185, 16.1213998, 6.9773521, 3.0979462, 1.3515068, 0.5296249, 0.20754800101635448
+c, 1.2, 0.3367100196, 0.9416083914
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! promethium           (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, PM, 739.448913, 458.0406238, 285.3304924, 176.7482469, 110.1734737, 68.3332766, 42.5938766, 26.2872288, 16.2235615, 10.0126958, 6.1795799, 3.8139031, 2.3538718, 1.4527741, 0.8966339, 0.5533931, 0.3415493, 0.2108016, 0.1301053, 0.0811031, 0.050556839956635125
+c, 1.6, -0.1794822, 0.9435011, -2.3851741, 4.3957901, -6.9489917, 11.1662902
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, PM, 305.9176164, 165.4513676, 89.8247815, 48.9389604, 26.7496146, 14.6640768, 8.060006, 4.4404545, 2.4513084, 1.3555427, 0.7506521, 0.41614, 0.2308767, 0.1281518, 0.0711438, 0.03949566278772517
+c, 1.3, 0.0823977857, -0.3821554453, 0.9204171992
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, PM, 626.8224024, 294.5427458, 140.2091472, 67.5466625, 32.8995554, 16.1837253, 8.0315407, 4.016685, 2.022043, 1.0234388, 0.5201985, 0.2652114, 0.1354587, 0.0692286, 0.03538051862272413
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, PM, 222.2493363, 113.0405357, 62.6308153, 33.4032778, 16.9508315, 9.075065, 4.7689651, 2.4482785, 1.1453492, 0.5428478, 0.2895438, 0.1469416, 0.078376, 0.0418043452364749
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, PM, 37.2186584, 18.6093292, 9.3046646, 4.6523323, 2.3261662, 1.1630831, 0.5815415, 0.2907708, 0.0726927, 0.018173175
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, PM, 60.9074159, 23.862487, 11.1036754, 5.362616, 2.5899589, 1.2508738, 0.6041389, 0.2917836, 0.1409239981549938
+c, 1.2, 0.129758959, 0.9915455676
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, PM, 43.5992121, 17.627907, 7.6774917, 3.4364489, 1.518978, 0.6031039, 0.2394598961902082
+c, 1.2, 0.3380972555, 0.9411111761
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! samarium             (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, SM, 2626.3938103, 478.5598302, 283.3933517, 175.5314469, 109.4045052, 67.8498287, 42.288475, 26.0962442, 16.1041478, 9.938044, 6.1329184, 3.7847417, 2.3356499, 1.4413895, 0.8895222, 0.5489511, 0.3387753, 0.2090694, 0.1290238, 0.0804212, 0.05012694874465021
+c, 1.6, 0.110287, 0.4270157, -1.1751476, 2.5507316, -4.4101922, 7.9712622
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, SM, 1134.7384056, 539.6828724, 259.0840967, 125.4617047, 61.2422352, 30.1129945, 14.9041298, 7.4197527, 3.7125901, 1.8656876, 0.9408934, 0.4758206, 0.2411049, 0.1223167, 0.062078, 0.03150573947792902
+c, 1.3, 0.114774089, -0.3715414242, 0.9212946752
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, SM, 521.3726239, 261.7332349, 131.3923063, 65.9601107, 33.1125905, 16.6228408, 8.3448321, 4.1891913, 2.103018, 1.0557375, 0.5299916, 0.2660616, 0.1335658, 0.0670515, 0.03366059015294334
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, SM, 59.4635617, 32.8509018, 17.9695677, 9.9280326, 5.4445097, 3.012194, 1.631571, 0.8630075, 0.4768682, 0.2634975, 0.1441574, 0.0796564, 0.0440166, 0.024322729567994538
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, SM, 43.1773758, 21.9329331, 11.9430835, 6.4390928, 3.47169, 1.8718173, 0.9847195, 0.5138176, 0.2770381, 0.14937228473997388
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, SM, 65.6316749, 25.8247819, 11.8941065, 5.7443616, 2.7743288, 1.339919, 0.6471454, 0.3125547, 0.15095593740153296
+c, 1.2, 0.1456098766, 0.9893420864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, SM, 46.625748, 20.0765855, 8.9050721, 4.0367079, 1.8543116, 0.8556125, 0.39479489324030004
+c, 1.2, 0.3347385497, 0.9423110438
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! europium             (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, EU, 2382.4959793, 453.6798592, 282.5869056, 175.031941, 109.0931752, 67.6567499, 42.1681357, 26.0219827, 16.0583205, 9.9097636, 6.1154661, 3.7739715, 2.3290034, 1.4372878, 0.8869909, 0.547389, 0.3378112, 0.2084745, 0.1286567, 0.0801924, 0.04998434607571933
+c, 1.6, 0.1040924, 0.3066077, -0.7490557, 1.507381, -2.5821814, 5.2700913
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, EU, 1038.9758352, 512.2785356, 253.2084495, 125.4406178, 62.2733441, 30.9731756, 15.4313481, 7.6996538, 3.8468208, 1.924022, 0.9631835, 0.4825167, 0.2418428, 0.1212507, 0.0607966, 0.03048416686716035
+c, 1.3, 0.1134273645, -0.3702055619, 0.921998956
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, EU, 562.7735178, 280.5112725, 139.8192913, 69.6921685, 34.7376914, 17.3148212, 8.6304838, 4.301821, 2.1442212, 1.0687765, 0.5327264, 0.2655349, 0.1323546, 0.0659715, 0.03288317000126932
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, EU, 233.628021, 118.0311173, 65.4168304, 34.3845477, 18.3432829, 9.2186665, 4.7604306, 2.4263345, 1.186475, 0.5540443, 0.2955836, 0.1485556, 0.0792549, 0.042282749179499125
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, EU, 48.8171896, 24.5818787, 12.7333406, 6.8542762, 3.6896816, 1.9861976, 1.0445252, 0.5475847, 0.2947765, 0.15868446461752855
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, EU, 69.0764422, 27.2823212, 12.5340499, 6.0534278, 2.9235972, 1.4120112, 0.681964, 0.3293712, 0.15907788004856557
+c, 1.2, 0.1542271079, 0.9880354241
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, EU, 50.8065164, 22.2302152, 9.9640046, 4.5452459, 2.0956851, 0.9697374, 0.44872706541586804
+c, 1.2, 0.3173844875, 0.9482969404
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! gadolinium           (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, GD, 821.1143846, 506.6758948, 312.6529584, 192.9302076, 119.0537239, 73.46669, 45.3359137, 27.9768205, 17.2646626, 10.6542103, 6.5748756, 4.0574819, 2.503964, 1.5452605, 0.9536239, 0.5885102, 0.3631885, 0.2241356, 0.1383217, 0.085363, 0.052680394825974516
+c, 1.6, 2.554905, -5.1375167, 6.3490431, -5.0708966, 2.3294081, 2.3332829
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, GD, 837.4248412, 411.9417676, 208.1381311, 115.056715, 59.152493, 31.5743143, 16.0687316, 8.0073103, 3.9828689, 1.9975346, 1.0030523, 0.5041575, 0.2535739, 0.1314637, 0.0661577, 0.03329315445472781
+c, 1.3, 0.0875620565, -0.2690528318, 0.9591368307
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, GD, 567.2101458, 283.7711876, 141.9711068, 71.0294352, 35.5371697, 17.7800409, 8.8958505, 4.4508848, 2.2269413, 1.1142279, 0.5574958, 0.2789399, 0.1395664, 0.0698315, 0.03493991671526958
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, GD, 239.6938648, 126.6584129, 67.1802719, 35.4099157, 18.7554111, 9.4520704, 4.8832463, 2.4610351, 1.1758287, 0.5801789, 0.3073164, 0.154883, 0.0820406, 0.043456415800055534
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, GD, 72.2726215, 38.0112728, 20.2306038, 10.3834643, 5.1917322, 2.6218247, 1.2850822, 0.6013921, 0.3200768, 0.1703533483367008
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, GD, 93.8959047, 45.3459818, 21.4541874, 10.5767124, 5.1081879, 2.2883637, 1.0298662, 0.4973991, 0.24023107533853424
+c, 1.2, 0.2011553156, 0.9795593596
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, GD, 59.4543509, 25.6154669, 11.6945816, 5.4888453, 2.5783253, 1.0779655, 0.45068386800930427
+c, 1.2, 0.2918476103, 0.9564648307
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! terbium              (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, TB, 1337.4369549, 763.0073989, 438.8780594, 254.4147029, 148.57403, 87.3697087, 51.7138701, 30.7955801, 18.4420131, 11.1011205, 6.7136804, 4.0774039, 2.4855771, 1.5201276, 0.9322426, 0.5730056, 0.3528201, 0.2175178, 0.1342038, 0.0828217, 0.05111206978408957
+c, 1.6, 2.813987, -3.8021871, 4.168206, -1.9862342, -0.9135263, 5.4421784
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, TB, 1233.3165311, 595.4264665, 288.8535564, 140.7552492, 68.8696533, 33.8224226, 16.6659586, 8.2364154, 4.080944, 2.0264143, 1.0080238, 0.5021309, 0.2503772, 0.12492, 0.0623384, 0.031108518368235673
+c, 1.3, 0.1582180826, -0.3472846516, 0.9243161846
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, TB, 621.7995967, 308.2778159, 152.8436422, 75.7817442, 37.5744625, 18.6307682, 9.2379882, 4.5806968, 2.2713917, 1.1263094, 0.5585055, 0.2769491, 0.1373328, 0.0681003, 0.03376943352272727
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, TB, 251.1009129, 127.0398066, 70.1259344, 36.7513116, 19.5482081, 9.7953139, 5.0158269, 2.5362778, 1.2136279, 0.5562649, 0.291544, 0.155082, 0.0777125, 0.03894218965611741
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, TB, 72.402296, 38.4115352, 20.8545111, 10.531528, 5.265764, 2.6403646, 1.316441, 0.6582205, 0.2637177, 0.10565916025600844
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, TB, 91.5470985, 44.211652, 21.352006, 10.3121359, 5.0388269, 2.4053895, 1.1617393, 0.5226251, 0.23511040312573564
+c, 1.2, 0.2793833423, 0.9601796436
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, TB, 61.3970857, 26.4222579, 11.9872278, 5.5760074, 2.5916414, 1.0585365, 0.43235129745660417
+c, 1.2, 0.3002153416, 0.9538714529
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! dysprosium           (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, DY, 1158.7438813, 677.3044988, 398.1687626, 235.3467173, 139.8220504, 83.4711671, 50.0559088, 30.1436004, 18.2228754, 11.0555446, 6.7288796, 4.1073459, 2.51357, 1.5416508, 0.9473262, 0.5830206, 0.359245, 0.2215497, 0.1367023, 0.0843637, 0.052063746386783544
+c, 1.6, 3.2203626, -5.3618584, 6.5121899, -5.0896606, 2.6167459, 1.6515272
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, DY, 562.6773522, 271.1440067, 133.2696076, 66.7295916, 33.9933802, 17.5937604, 9.2380505, 4.9135915, 2.6431852, 1.4356693, 0.7860435, 0.4330653, 0.2396677, 0.1329963, 0.0738689, 0.04102831723296062
+c, 1.3, 0.5148416864, 0.5956191072, -0.6165840713
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, DY, 652.935539, 322.4534111, 159.2468658, 78.6468679, 38.8416758, 19.1831466, 9.4742853, 4.67926, 2.3110607, 1.1414276, 0.5637514, 0.2784379, 0.1375214, 0.0679223, 0.03354706131038515
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, DY, 260.3572181, 129.9744857, 71.5823213, 37.5638035, 19.9070639, 9.9385301, 5.0460174, 2.5216145, 1.2150095, 0.5533929, 0.2904194, 0.1539169, 0.0768457, 0.038366557593675556
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, DY, 85.0949155, 42.5474578, 21.486466, 10.743233, 5.4643608, 2.7111573, 1.3400566, 0.641961, 0.3209805, 0.16049025
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, DY, 97.5968662, 47.1333199, 22.4253883, 10.9935996, 5.3095301, 2.3896911, 1.1064829, 0.534403, 0.2581030094626857
+c, 1.2, 0.2185822667, 0.9758185245
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, DY, 65.8815674, 28.5226832, 13.0091587, 6.0925623, 2.8535747, 1.2002682, 0.5048558048721277
+c, 1.2, 0.2966008884, 0.9550015251
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! holmium              (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, HO, 797.2226214, 491.9332709, 303.5557722, 187.3165648, 115.589647, 71.3290478, 44.0167858, 27.1627858, 16.762317, 10.3442074, 6.383568, 3.9394223, 2.4311068, 1.5002985, 0.9258766, 0.5713865, 0.3526209, 0.217614, 0.134297, 0.0828792, 0.05114754456644601
+c, 1.6, 0.4994609, -1.2317245, 1.986713, -2.7395431, 3.7772626, -3.9750465
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, HO, 272.890918, 151.5717508, 84.1888323, 46.7624413, 25.974415, 14.4277869, 8.0141681, 4.451654, 2.4727944, 1.3735919, 0.7630095, 0.4238422, 0.2354397, 0.1307845, 0.0726496, 0.040356191904698184
+c, 1.3, 0.0353702141, -0.2815730807, 0.9588876619
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, HO, 184.5185417, 70.2172193, 38.1938029, 20.4116147, 10.6472913, 5.6375082, 2.998364, 1.6009157, 0.8576007, 0.4606567, 0.2479626, 0.1336752, 0.072129, 0.0393207, 0.02143544827309404
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, HO, 155.8903517, 65.476476, 36.0620972, 19.8615389, 10.8307788, 5.8769952, 3.2208395, 1.7564274, 0.9389472, 0.5171783, 0.2848594, 0.1553461, 0.0855642, 0.04712852348169669
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, HO, 87.1321518, 42.9895591, 21.3614967, 10.927673, 5.6461389, 2.8314986, 1.3706607, 0.6098429, 0.3350179, 0.18404246949568487
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, HO, 99.0479326, 47.8340963, 22.9083006, 11.157052, 5.388472, 2.6024731, 1.2569255, 0.5674785, 0.25620599467689215
+c, 1.2, 0.2502104881, 0.9681914643
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, HO, 63.8187967, 28.2283762, 12.6178912, 5.6829912, 2.5713003, 1.1651787, 0.5279979949964188
+c, 1.2, 0.3203057914, 0.9473142034
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! erbium               (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, ER, 798.1136322, 492.483077, 303.8950394, 187.525918, 115.718835, 71.4087683, 44.0659808, 27.1931441, 16.7810513, 10.3557685, 6.3907026, 3.9438252, 2.4338239, 1.5019753, 0.9269114, 0.5720251, 0.353015, 0.2178572, 0.1344471, 0.0829719, 0.05120479496850434
+c, 1.6, 0.3151562, -0.9417355, 1.8441483, -3.0973093, 4.9576946, -6.611231
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, ER, 273.0746908, 151.654713, 84.2242993, 46.7762469, 25.9788097, 14.4284098, 8.0135043, 4.4507244, 2.4719665, 1.372959, 0.7625619, 0.4235401, 0.2352423, 0.1306584, 0.0725703, 0.04030700239777925
+c, 1.3, 0.0374509388, -0.2754892936, 0.9605743471
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, ER, 223.861308, 121.8968, 66.3130299, 35.9849523, 19.8208374, 10.7124072, 5.7216764, 3.0894925, 1.6682162, 0.9007798, 0.4863913, 0.2626356, 0.1418148, 0.0765755, 0.04134834446228462
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, ER, 212.2449814, 65.994523, 36.3211292, 19.989508, 10.8924442, 5.8766367, 3.2342716, 1.7623979, 0.9414103, 0.5181318, 0.2851618, 0.1553894, 0.0855211, 0.0470679373574388
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, ER, 95.7696731, 44.5979588, 22.521969, 11.2609845, 5.6867971, 2.8100526, 1.3644131, 0.6351055, 0.3281444, 0.16954466187327932
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, ER, 98.421537, 47.5315855, 22.9553671, 11.086493, 5.3543944, 2.5860146, 1.2489765, 0.6032237, 0.2913416163087857
+c, 1.2, 0.2713040584, 0.9624936924
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, ER, 64.0879904, 28.6864088, 12.9415616, 5.8715139, 2.6729568, 1.2182256, 0.5552179565698031
+c, 1.2, 0.3106360323, 0.9505289346
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! thulium              (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, TM, 795.0651863, 490.6020065, 302.7342929, 186.8096508, 115.2768395, 71.1360179, 43.897668, 27.0892782, 16.716955, 10.316214, 6.3662929, 3.9287615, 2.4245278, 1.4962384, 0.923371, 0.5698402, 0.3516666, 0.2170251, 0.1339335, 0.0826549, 0.051009138818966133
+c, 1.6, 0.1906209, -0.6850284, 1.5086747, -2.8990215, 5.3122504, -7.9291409
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, TM, 271.648341, 150.8625757, 83.7843709, 46.5319208, 25.8431147, 14.353046, 7.9716474, 4.4274769, 2.4590547, 1.3657876, 0.7585788, 0.4213278, 0.2340136, 0.1299759, 0.0721913, 0.04009653940222764
+c, 1.3, 0.0343155724, -0.2740224909, 0.961110876
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, TM, 226.7941657, 122.4358029, 67.8877736, 36.7362451, 20.1781211, 10.8903975, 5.7924392, 3.1190268, 1.679501, 0.9043661, 0.4869794, 0.2622276, 0.1412041, 0.0760355, 0.040943550932657065
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, TM, 208.7220034, 68.227565, 37.5796035, 20.8181699, 11.2578105, 6.0696168, 3.2984639, 1.7868197, 0.9398254, 0.514591, 0.2846312, 0.1543542, 0.0853918, 0.04724043470951876
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, TM, 103.0306885, 45.2318717, 22.7955152, 11.511735, 5.7558675, 2.8170655, 1.3610063, 0.6393029, 0.3320711, 0.1724866498418981
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, TM, 109.085368, 48.8595672, 23.5967155, 11.5102, 5.5590303, 2.6848477, 1.2967102, 0.5179696, 0.20690244167444666
+c, 1.2, 0.2524647893, 0.9676060821
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, TM, 68.2210285, 30.449443, 13.6980212, 6.1971768, 2.8132684, 1.2785665, 0.5810793932503027
+c, 1.2, 0.315967545, 0.9487699987
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! ytterbium            (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, YB, 791.8903395, 488.6429392, 301.5254172, 186.0636843, 114.8165171, 70.8519583, 43.7223763, 26.9811055, 16.650201, 10.2750194, 6.3408711, 3.9130732, 2.4148462, 1.4902636, 0.9196838, 0.5675647, 0.3502623, 0.2161585, 0.1333987, 0.0823249, 0.05080551129816108
+c, 1.6, 0.0960097, -0.4920596, 1.2919503, -2.8475112, 5.7231417, -9.6864798
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, YB, 270.3141008, 150.1215923, 83.3728519, 46.3033725, 25.7161825, 14.2825489, 7.9324935, 4.4057307, 2.4469767, 1.3590794, 0.7548529, 0.4192584, 0.2328642, 0.1293375, 0.0718367, 0.039899576432898425
+c, 1.3, 0.0261940661, -0.2706132499, 0.9623317203
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, YB, 253.1919923, 135.5278613, 72.546183, 38.833566, 20.7876818, 11.1278251, 5.9568865, 3.1888384, 1.7070618, 0.9138372, 0.4892048, 0.2618871, 0.1401969, 0.0750522, 0.04017801195918026
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, YB, 211.3558046, 70.1956213, 38.6572671, 21.1907971, 11.3672667, 6.1807962, 3.2978581, 1.7822676, 0.9271459, 0.5127367, 0.2838105, 0.1540886, 0.0853569, 0.04728318887711356
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, YB, 120.9763877, 51.2, 25.6, 12.8, 6.4, 3.1064866, 1.4739018, 0.6604433, 0.3302217, 0.1651108750000038
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, YB, 106.8095586, 50.7259733, 24.2141597, 11.607327, 5.5823732, 2.6910725, 1.2991073, 0.6274357, 0.3030354441349764
+c, 1.2, 0.26856198, 0.963262406
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, YB, 68.6145211, 30.8706902, 13.9704034, 6.3487675, 2.8924395, 1.3188778, 0.6013742556526559
+c, 1.2, 0.3095532235, 0.9508821177
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! lutetium             (21s,16p,15d,14f,10g,9h,7i) -> [16s,14p,15d,14f,10g,8h,6i]
+s, LU, 872.3922848, 538.3173767, 332.1778718, 204.9785362, 126.4885284, 78.0546228, 48.1671032, 29.7239493, 18.3428262, 11.3195567, 6.985471, 4.3108682, 2.6603345, 1.6417607, 1.0131769, 0.6252622, 0.3858693, 0.2381327, 0.1469598, 0.0906939, 0.05597029593950181
+c, 1.6, -0.0166422, -0.2208974, 0.8890958, -2.318736, 4.9077035, -8.3660496
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+c, 17.17, 1.0
+c, 18.18, 1.0
+c, 19.19, 1.0
+c, 20.20, 1.0
+c, 21.21, 1.0
+p, LU, 291.3118365, 161.7828911, 89.8491737, 49.9001733, 27.7137905, 15.3920034, 8.5486819, 4.7479636, 2.6370555, 1.4646513, 0.8134891, 0.451826, 0.2509528, 0.1393843, 0.0774169, 0.04299893464048677
+c, 1.3, 0.0500657895, -0.2681895429, 0.9620643356
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+d, LU, 176.914233, 98.2682712, 54.5847368, 30.3204644, 16.8425001, 9.3558384, 5.197131, 2.8870133, 1.6037528, 0.8909, 0.494906, 0.2749274, 0.1527265, 0.084842, 0.04713108048701438
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+f, LU, 219.4336289, 72.4663015, 37.703926, 20.4834711, 11.2904836, 6.214619, 3.2977829, 1.8004884, 0.974205, 0.5402324, 0.3020733, 0.1675687, 0.0930173, 0.05163385584115649
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+g, LU, 127.112313, 52.7123986, 26.3561993, 13.1780996, 6.5890498, 3.3274701, 1.6309529, 0.6831058, 0.3415529, 0.17077645
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+h, LU, 112.1561306, 52.1497857, 24.5276499, 11.6458637, 5.5707428, 2.6790036, 1.2925005, 0.6242447, 0.3014942319001733
+c, 1.2, 0.2693792413, 0.9630341761
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+i, LU, 77.0885816, 34.9848906, 16.0912724, 7.4731765, 3.4911038, 1.6340719, 0.7648557955709051
+c, 1.2, 0.2954867374, 0.9553468417
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+!
+! hafnium              (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, HF, 30.5935341, 18.8783787, 11.6495046, 7.1888133, 4.4362213, 2.7105245, 1.6894331, 1.0425846, 0.6434058, 0.3970646, 0.2450413, 0.1512232, 0.0942582, 0.058751621888969416
+c, 1.3, 0.0172262333, -0.0911298077, -0.9956900196
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, HF, 51.6159527, 28.665752, 15.9202846, 8.8418993, 4.9107372, 2.7274284, 1.5148329, 0.8413562, 0.4673025, 0.2595484, 0.1441584, 0.0800686, 0.04447178038851708
+c, 1.4, 0.0168446798, -0.0307941201, -0.1229024054, 0.9917978512
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, HF, 31.3549896, 17.4135836, 9.6711508, 5.3712536, 2.9831814, 1.6568728, 0.9202444, 0.5111174, 0.2838839, 0.1576748, 0.0875758, 0.048641385596430116
+c, 1.3, 0.0166485146, -0.1801284874, 0.9835021886
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, HF, 16.5649103, 8.7919531, 4.6664971, 2.4765712, 1.2505765, 0.6008525, 0.3188914, 0.1610323, 0.0854655, 0.045359543956398816
+c, 1.3, 0.0048665869, 0.0255235545, -0.2935882198
+c, 4.4, 0.4772771675
+c, 5.5, 0.8278510296
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, HF, 1.5792081, 0.7121071, 0.3389956, 0.178177, 0.0955542, 0.05124457779421587
+c, 1.2, 0.7077060682, 0.7065069858
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, HF, 1.3605079461, 0.6644635179, 0.3245198, 0.15849342778799386
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, HF, 0.8876110147, 0.34138902, 0.1313035339201502
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! tantalum             (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, TA, 29.6330976, 18.2874753, 11.2859513, 6.9651355, 4.2986018, 2.652958, 1.6373379, 1.0105325, 0.6236854, 0.3849315, 0.2375763, 0.1466304, 0.0904993, 0.05585556133305237
+c, 1.3, 0.1019217293, -0.5386686935, -0.8363300782
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, TA, 51.1266486, 28.394009, 15.769365, 8.7580806, 4.8641848, 2.7015732, 1.5004727, 0.8333804, 0.4628726, 0.257088, 0.1427918, 0.0793095, 0.04405012605940958
+c, 1.4, 0.0145263648, -0.0500937016, -0.0692346499, 0.9962360007
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, TA, 31.228929, 17.3435735, 9.6322686, 5.3496588, 2.9711877, 1.6502115, 0.9165446, 0.5090625, 0.2827425, 0.1570409, 0.0872237, 0.04844581151591719
+c, 1.3, 0.0047648328, -0.1293057613, 0.9915933221
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, TA, 16.5182779, 8.7663617, 4.6524677, 2.4688888, 1.2465776, 0.5988738, 0.3178108, 0.1604712, 0.0851596, 0.04519289113660271
+c, 1.3, 0.0323022307, 0.0465289422, -0.9983945229
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, TA, 4.342909, 1.9487777, 0.8884183, 0.4089307, 0.1888353, 0.08720003297891307
+c, 1.2, 0.0829083745, -0.6460237555
+c, 3.3, -0.7588013632
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, TA, 1.8596238124, 0.9208756103, 0.4560126, 0.22581496244755087
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, TA, 1.4787172884, 0.5793215, 0.22696251879586132
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! tungsten             (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, W, 33.3945487, 20.6068033, 12.716084, 7.8469907, 4.8423829, 2.9882755, 1.8441104, 1.1380393, 0.7023133, 0.4334181, 0.2674762, 0.1650685, 0.1018694, 0.06286708037184562
+c, 1.3, 0.011902686, -0.0862919583, 0.9961987874
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, W, 55.1045669, 30.6032101, 16.9963033, 9.4395047, 5.2426436, 2.9117696, 1.6172172, 0.8982217, 0.4988865, 0.2770908, 0.1539018, 0.0854802, 0.04747744725558766
+c, 1.4, 0.0020664396, -0.0169637906, 0.1822953721, -0.9830952939
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, W, 33.3434236, 18.5178979, 10.2844645, 5.7118815, 3.1723653, 1.7619464, 0.9786034, 0.5435309, 0.3018869, 0.167674, 0.0931296, 0.05172610181757459
+c, 1.3, 0.0230436955, -0.1827564252, 0.9828881305
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, W, 17.8084962, 9.4510893, 5.0158651, 2.6617301, 1.343946, 0.6456509, 0.3426345, 0.1730054, 0.0918112, 0.0487227360847696
+c, 1.3, 0.0081000935, 0.1137719731, -0.9934738681
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, W, 5.1525981, 2.1057046, 1.0293996, 0.5079504, 0.2426492, 0.11591414094888004
+c, 1.2, 0.0867147121, -0.6641889267
+c, 3.3, -0.7425184364
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, W, 2.5216016387, 1.2315342315, 0.6014735, 0.29375583881384787
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, W, 1.8799249398, 0.7230481, 0.27809544085798926
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! rhenium              (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, RE, 35.1443141, 21.6872727, 13.3831996, 8.2588509, 5.0966341, 3.1452196, 1.9409827, 1.1978296, 0.7392148, 0.4561923, 0.2815312, 0.1737424, 0.1072223, 0.06617050079479736
+c, 1.3, 0.0147745672, -0.1206767749, 0.9925819
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, RE, 57.8079657, 32.1045863, 17.8301323, 9.9026015, 5.4998447, 3.0546193, 1.696557, 0.942288, 0.5233616, 0.2906847, 0.1614521, 0.0896738, 0.04980666344036405
+c, 1.4, 0.003021904, -0.0239038914, 0.1868281187, -0.9820971063
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, RE, 34.7249394, 19.2851487, 10.71058, 5.9485415, 3.3038057, 1.834949, 1.0191498, 0.566051, 0.3143949, 0.1746212, 0.0969882, 0.053869237751429946
+c, 1.3, 0.0240823148, -0.183845251, 0.9826601477
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, RE, 18.8333003, 9.9949598, 5.3045071, 2.8149014, 1.4212844, 0.6828054, 0.3623517, 0.1829611, 0.0970946, 0.05152658870743563
+c, 1.3, 0.1108600092, -0.0639274662, -0.991777867
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, RE, 5.0062556, 2.3814167, 1.1688655, 0.5848806, 0.294576, 0.1483636485395481
+c, 1.2, 0.1233805412, -0.6576301079
+c, 3.3, -0.7431688121
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, RE, 2.1916911287, 1.2247091635, 0.6843631, 0.3824196524366171
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, RE, 1.8285541176, 0.8416134, 0.3873624019338458
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! osmium               (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, OS, 36.5107816, 22.5305088, 13.9035599, 8.5799683, 5.2947995, 3.2675108, 2.0164512, 1.2444032, 0.7679567, 0.4739298, 0.2924776, 0.1804978, 0.1113913, 0.06874334044896946
+c, 1.3, 0.0147870223, -0.1206310528, 0.9925872723
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, OS, 59.6113674, 33.1061345, 18.3863686, 10.2115272, 5.6714202, 3.1499125, 1.7494835, 0.971684, 0.5396886, 0.299753, 0.1664888, 0.0924713, 0.051360459824865104
+c, 1.4, 0.0050363795, -0.027353217, 0.1865128084, -0.9820587603
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, OS, 35.6994203, 19.826345, 11.0111495, 6.1154745, 3.3965199, 1.8864429, 1.04775, 0.581936, 0.3232178, 0.1795216, 0.09971, 0.055380990922540785
+c, 1.3, 0.0231646924, -0.1816134666, 0.9830971192
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, OS, 19.4139603, 10.30312, 5.4680533, 2.9016892, 1.4651048, 0.7038574, 0.3735235, 0.1886021, 0.1000882, 0.05311525046242858
+c, 1.3, 0.0063319519, 0.1141988382, -0.9934377342
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, OS, 5.5782741, 2.476041, 1.2329254, 0.6141136, 0.2977226, 0.1443360748740298
+c, 1.2, 0.110707024, -0.6836645121
+c, 3.3, -0.7213506704
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, OS, 3.1694449728, 1.5479366932, 0.7560024, 0.36922674636275615
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, OS, 2.4223969339, 0.9316911, 0.35834271983727845
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! iridium              (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, IR, 37.1724289, 22.938806, 14.1555198, 8.7354542, 5.3907517, 3.3267245, 2.0529933, 1.2669542, 0.7818735, 0.4825183, 0.2977778, 0.1837687, 0.1134099, 0.06998909726199291
+c, 1.3, 0.0121957567, -0.0945589834, 0.995444555
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, IR, 60.3597408, 33.5217557, 18.6171949, 10.3397248, 5.7426204, 3.1894572, 1.7714469, 0.9838827, 0.5464639, 0.3035162, 0.168579, 0.0936322, 0.05200522530588032
+c, 1.4, 0.0046555177, -0.022843712, 0.1809623326, -0.9832136722
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, IR, 36.1321002, 20.0666419, 11.1446055, 6.1895946, 3.437686, 1.9093068, 1.0604488, 0.5889891, 0.3271352, 0.1816974, 0.1009185, 0.056052225525791775
+c, 1.3, 0.0116307797, -0.1365421054, 0.9905659889
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, IR, 19.7787208, 10.4967008, 5.5707902, 2.9562078, 1.492632, 0.7170819, 0.3805415, 0.1921457, 0.1019687, 0.054113184836767095
+c, 1.3, 0.0224344159, 0.0615314965, -0.9978529811
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, IR, 5.6091452, 2.6115038, 1.2631555, 0.6255738, 0.312301, 0.15590792741160195
+c, 1.2, 0.1307766954, -0.7141879963
+c, 3.3, -0.6876285057
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, IR, 3.1459108746, 1.5461882686, 0.7599383, 0.37350317004396527
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, IR, 2.4727146297, 0.9590957, 0.3720059527734876
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! platinum             (14s,13p,12d,10f,6g,4h,3i) -> [12s,10p,10d,8f,5g,4h,3i]
+s, PT, 37.5368643, 23.1629056, 14.2934083, 8.8203445, 5.4430402, 3.3589462, 2.072857, 1.2792036, 0.7894294, 0.4871801, 0.3006544, 0.1855439, 0.1145055, 0.07066526859815923
+c, 1.3, 0.010968273, -0.0587231863, 0.9982140474
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, PT, 61.7706345, 34.3053183, 19.0523671, 10.5814133, 5.8768527, 3.2640099, 1.812854, 1.0068807, 0.5592374, 0.3106108, 0.1725195, 0.0958209, 0.053220910545242715
+c, 1.4, 0.0048400079, -0.0218470714, 0.1789336314, -0.9836066466
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, PT, 36.8903202, 20.4877337, 11.3784713, 6.3194811, 3.5098247, 1.9493729, 1.082702, 0.6013488, 0.334, 0.1855103, 0.1030362, 0.057228404624648864
+c, 1.3, 0.0754880026, -0.0435301852, -0.9961961074
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, PT, 21.3970615, 11.3555652, 5.7333987, 3.042498, 1.5362012, 0.7380131, 0.3916493, 0.1977543, 0.1049451, 0.055692715728608684
+c, 1.3, 0.0348425788, 0.0198861011, -0.9991949448
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, PT, 5.9481858, 2.7933827, 1.3601524, 0.6772542, 0.339782, 0.17047041941415791
+c, 1.2, 0.1797890079, -0.983705196
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, PT, 3.1337507398, 1.5978314912, 0.8146996, 0.4153976448052621
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, PT, 2.5751285949, 1.0489488, 0.42727714149908996
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! gold                 (14s,13p,12d,10f,6g,4h,3i) -> [14s,12p,11d,9f,5g,4h,3i]
+s, AU, 13.2301529, 8.163942, 5.0378203, 3.1087974, 1.9184409, 1.1838861, 0.7305942, 0.450865, 0.2782404, 0.1717103, 0.1059679, 0.0653964, 0.0403583, 0.02490645324345071
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, AU, 61.6372002, 34.2312134, 19.011211, 10.5585557, 5.8641578, 3.2569592, 1.808938, 1.0047057, 0.5580294, 0.3099398, 0.1721468, 0.0956139, 0.0531059414012343
+c, 1.2, 0.027129222, -0.1183179502
+c, 3.3, 0.9926050917
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, AU, 36.8171098, 20.4470749, 11.3558902, 6.3069398, 3.5028593, 1.9455043, 1.0805533, 0.6001554, 0.3333372, 0.1851421, 0.1028318, 0.05711493545357863
+c, 1.2, 0.0047511464, 0.0488076052
+c, 3.3, -0.9987968984
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, AU, 14.5484617, 7.0261891, 2.8725676, 1.4675241, 0.6823986, 0.3737558, 0.1880212, 0.0996873, 0.052909, 0.028081433452405668
+c, 1.2, 0.1291177021, -0.991629275
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, AU, 6.2889648, 2.9566811, 1.4449248, 0.7232641, 0.3649851, 0.18418461972882383
+c, 1.2, 0.1761880816, -0.9843565207
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, AU, 3.3686637327, 1.6452339487, 0.8035218, 0.39243493825629194
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, AU, 2.6958915368, 1.0368814, 0.3988005537278112
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! mercury              (14s,13p,12d,10f,6g,4h,3i) -> [14s,12p,11d,9f,5g,4h,3i]
+s, HG, 31.9109955, 19.6913458, 12.1511719, 7.498388, 4.62726, 2.8555213, 1.7621858, 1.0874819, 0.671113, 0.4141635, 0.2555936, 0.1577354, 0.0973439, 0.060074243747503725
+c, 1.1, 0.1296007652
+c, 2.2, -0.9915662568
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+p, HG, 53.2554489, 29.5762726, 16.4259664, 9.1227477, 5.0667187, 2.8140607, 1.562949, 0.8680805, 0.4821456, 0.2677926, 0.1487374, 0.0826118, 0.04588428666387876
+c, 1.2, 0.1927453206, -0.9812488173
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+d, HG, 32.3146482, 17.9465481, 9.9671484, 5.5356475, 3.0744854, 1.7075835, 0.9484096, 0.5267608, 0.2925725, 0.1625006, 0.0902562, 0.05013016344825803
+c, 1.2, 0.2644206089, -0.9644074562
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+f, HG, 18.6273854, 9.8856794, 5.2458607, 2.6486713, 1.210538, 0.6424833, 0.3409535, 0.1721566, 0.0913608, 0.04848373966865053
+c, 1.2, 0.2762535434, -0.9541871264
+c, 3.3, -0.1149387118
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, HG, 6.9765145, 3.1683298, 1.5901994, 0.7627664, 0.3849193, 0.1942440929654086
+c, 1.2, 0.1644930707, -0.9863782387
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+h, HG, 2.6352855245, 1.3221263529, 0.6633126, 0.3327848388723846
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, HG, 1.9536445792, 0.7788239, 0.31047953843251963
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+!
+! thallium             (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, TL, 76.3996135, 47.1436414, 29.0912325, 17.951783, 11.077939, 6.8362147, 4.218686, 2.6034121, 1.6066168, 0.9914819, 0.6118709, 0.3776042, 0.2330318, 0.1438118, 0.0887511, 0.05477128963833288
+c, 1.3, 0.005222136, -0.0330248184, 0.1792713664
+c, 4.4, -0.9832313399
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, TL, 159.8293729, 88.7631096, 49.2964657, 27.3782562, 15.2055406, 8.4450726, 4.6903982, 2.6050748, 1.4468857, 0.8036207, 0.4463445, 0.2479082, 0.1376933, 0.0764777, 0.04247729262999724
+c, 1.3, 0.0189021808, -0.0861777711, 0.2871697835
+c, 4.4, -0.9538079549
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, TL, 53.7361344, 29.843229, 16.5742277, 9.2050899, 5.1124511, 2.8394605, 1.5770563, 0.8759158, 0.4864974, 0.2702097, 0.1500799, 0.0833575, 0.04629849037912473
+c, 1.2, 0.0626048602, -0.2822693172
+c, 3.3, 0.9572902716
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, TL, 31.808719, 17.3056183, 7.9995396, 3.0279438, 1.4906224, 0.5955145, 0.3245377, 0.1568884, 0.0856328, 0.046740080438324304
+c, 1.2, 0.0358765865, -0.18978174
+c, 3.3, 0.9811706079
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, TL, 13.9730978, 6.7307257, 3.2191537, 1.6106843, 0.8038612, 0.4048659, 0.20391131825097414
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, TL, 3.1384161652, 1.4106202088, 0.6340298, 0.28497662572834676
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 0.8227796796
+c, 4.4, 1.0
+i, TL, 0.7211144, 0.28844576
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! lead                 (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, PB, 46.352277, 28.6024369, 17.6498912, 10.8914951, 6.7210771, 4.1475879, 2.5595116, 1.5795117, 0.9747477, 0.6015403, 0.3712271, 0.2290956, 0.1413823, 0.0872518, 0.053846, 0.03323016506249727
+c, 1.3, 0.0194608295, -0.1576770844, 0.9872989482
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, PB, 167.1824603, 92.8467326, 51.5643919, 28.6378163, 15.9050845, 8.8335954, 4.906184, 2.7249235, 1.5134509, 0.8405919, 0.466879, 0.2593135, 0.1440279, 0.0799961, 0.04443150261310483
+c, 1.3, 0.0198077969, -0.0898477201, 0.2962022974
+c, 4.4, -0.9506835632
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, PB, 56.2329335, 31.2298667, 17.3443337, 9.6327958, 5.3499963, 2.9713934, 1.6503327, 0.9166145, 0.5091021, 0.2827647, 0.1570532, 0.0872306, 0.04844968186805491
+c, 1.2, 0.0635847374, -0.2835955558
+c, 3.3, 0.956833602
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, PB, 37.2241476, 20.0532055, 8.5253124, 3.1458547, 1.5224318, 0.6052811, 0.3342602, 0.1632966, 0.0817535, 0.04092941777262969
+c, 1.2, 0.04001097, -0.1828889897
+c, 3.3, 0.9823190621
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, PB, 14.5184706, 7.093669, 3.5422304, 1.7967609, 0.8581714, 0.4322193, 0.21768789229341595
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, PB, 3.0126013886, 1.4005222553, 0.651086, 0.3026820729137185
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 0.7288453189
+c, 4.4, 1.0
+i, PB, 0.7808797, 0.31235187999999997
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! bismuth              (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, BI, 82.6116535, 50.9768831, 31.4566359, 19.4114395, 11.9786844, 7.3920661, 4.5617066, 2.8150952, 1.7372506, 1.0720991, 0.661622, 0.4083071, 0.2519796, 0.1555051, 0.0959675, 0.05922481678253639
+c, 1.3, 0.0051569557, -0.0334687654, 0.1796700304
+c, 4.4, -0.9831438998
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, BI, 169.8746035, 94.3418458, 52.3947346, 29.0989718, 16.1612045, 8.975843, 4.9851884, 2.768803, 1.537822, 0.854128, 0.4743972, 0.2634892, 0.1463472, 0.0812843, 0.04514700265184438
+c, 1.3, 0.0187984737, -0.0854527661, 0.2842351022
+c, 4.4, -0.9547538158
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, BI, 57.0163469, 31.664948, 17.5859676, 9.7669958, 5.4245302, 3.0127896, 1.6733244, 0.9293843, 0.5161947, 0.2867041, 0.1592412, 0.0884458, 0.04912459550442977
+c, 1.2, 0.2131112876, -0.9770279316
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, BI, 79.4194303, 34.3821398, 16.0503704, 7.6116421, 3.4730667, 1.6906521, 0.7314862, 0.3765947, 0.1815929, 0.08756358315826006
+c, 1.2, 0.0314218687, -0.0750295093
+c, 3.3, 0.0059051531
+c, 4.4, 0.996668635
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, BI, 15.0614201, 7.4277684, 3.7475666, 1.9054975, 0.9061283, 0.4563729, 0.22985290698283017
+c, 1.2, 0.0005215094, 0.999999864
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, BI, 3.0414078546, 1.391476254, 0.6366151, 0.2912581399667996
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, BI, 0.7884225, 0.315369
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! polonium             (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, PO, 85.7976638, 52.9428633, 32.669796, 20.1600633, 12.4406556, 7.6771494, 4.7376339, 2.9236624, 1.8042496, 1.1134458, 0.6871382, 0.4240539, 0.2616974, 0.1615023, 0.0996686, 0.061508906225855614
+c, 1.3, 0.0051330457, -0.0335032312, 0.1797220211
+c, 4.4, -0.9831333483
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, PO, 175.1893376, 97.2934455, 54.0339678, 30.0093686, 16.6668275, 9.2566632, 5.1411561, 2.8554284, 1.5859346, 0.8808504, 0.4892393, 0.2717328, 0.1509259, 0.0838274, 0.04655949039071491
+c, 1.3, 0.0187409583, -0.0850215055, 0.2826284822
+c, 4.4, -0.9552702556
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, PO, 58.6453403, 32.5696358, 18.0884099, 10.0460451, 5.5795125, 3.0988669, 1.7211324, 0.9559374, 0.5309427, 0.2948954, 0.1637908, 0.0909728, 0.050528175818422054
+c, 1.2, 0.2116392642, -0.977347851
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, PO, 95.1899765, 40.1295693, 17.5182414, 7.8843224, 3.6407116, 1.7158572, 0.8207799, 0.3961769, 0.1918073, 0.09286265891143576
+c, 1.2, 0.0223467814, -0.0520847226
+c, 3.3, -0.0035176552
+c, 4.4, 0.9983864127
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, PO, 14.7282237, 7.0136318, 3.8310885, 1.8967687, 0.8046755, 0.4037342, 0.202567748427335
+c, 1.2, 0.0193972318, 0.1211925073
+c, 3.3, -0.9924394811
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, PO, 3.2615763081, 1.4463181188, 0.6413574, 0.28440445375602796
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, PO, 0.8102911, 0.32411644
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! astatine             (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, AT, 88.5597375, 54.6472464, 33.7215308, 20.8090738, 12.8411561, 7.9242989, 4.890152, 3.0177835, 1.8623336, 1.1492909, 0.7092592, 0.4377054, 0.2701222, 0.1667015, 0.1028772, 0.06348904046958186
+c, 1.3, 0.005378819, -0.033840689, 0.1791250209
+c, 4.4, -0.9832294254
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, AT, 179.990412, 99.9597782, 55.5147719, 30.8317772, 17.1235829, 9.5103426, 5.2820498, 2.9336816, 1.6293973, 0.9049902, 0.5026469, 0.2791796, 0.155062, 0.0861246, 0.047835360856689574
+c, 1.3, 0.0632886425, -0.287092494, 0.9558098386
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, AT, 59.9946243, 33.3222641, 18.5081097, 10.2800318, 5.7099343, 3.1715493, 1.761631, 0.9785003, 0.5435118, 0.3018967, 0.1676906, 0.0931449, 0.05173797694092573
+c, 1.2, 0.209134599, -0.9778868644
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, AT, 105.7937917, 43.6202559, 18.7395779, 8.3468845, 3.8332257, 1.8039219, 0.8641996, 0.4185268, 0.20343, 0.09887960555930947
+c, 1.2, 0.0140294387, -0.0323917835
+c, 3.3, -0.0252264133
+c, 4.4, 0.9990583443
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, AT, 15.1791196, 7.3207832, 4.0281252, 2.0008879, 1.0013932, 0.5024344, 0.25208911574730075
+c, 1.2, 0.0144287374, 0.1085679471
+c, 3.3, -0.8901584155
+c, 4.4, -0.4422926719
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, AT, 3.6184985407, 1.569269055, 0.68056, 0.29514499895621793
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, AT, 0.8303198, 0.33212792
+c, 1.1, 1.0
+c, 2.2, 1.0
+!
+! radon                (16s,15p,13d,10f,7g,4h,2i) -> [14s,13p,12d,9f,6g,4h,2i]
+s, RN, 94.758919125, 58.472553648, 36.082037956, 22.265708966, 13.740037027, 8.478999823, 5.23246264, 3.229028345, 1.992696952, 1.229741263, 0.758907344, 0.468344778, 0.289030754, 0.178370605, 0.110078604, 0.0679332733024526
+c, 1.3, 0.005378819, -0.033840689, 0.1791250209
+c, 4.4, -0.9832294254
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+c, 16.16, 1.0
+p, RN, 192.58974084, 106.95696267, 59.400805933, 32.990001604, 18.322233703, 10.176066582, 5.651793286, 3.139039312, 1.743455111, 0.968339514, 0.537832183, 0.298722172, 0.16591634, 0.092153322, 0.05118383611665785
+c, 1.3, 0.0632886425, -0.287092494, 0.9558098386
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+c, 14.14, 1.0
+c, 15.15, 1.0
+d, RN, 64.194248001, 35.654822587, 19.803677379, 10.999634026, 6.109629701, 3.393557751, 1.88494517, 1.046995321, 0.581557626, 0.323029469, 0.179428942, 0.099665043, 0.05535963532679052
+c, 1.2, 0.209134599, -0.9778868644
+c, 3.3, 1.0
+c, 4.4, 1.0
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+c, 11.11, 1.0
+c, 12.12, 1.0
+c, 13.13, 1.0
+f, RN, 113.19935712, 46.673673813, 20.051348353, 8.931166415, 4.101551499, 1.930196433, 0.924693572, 0.447823676, 0.2176701, 0.10580117794846113
+c, 1.2, 0.0140294387, -0.0323917835
+c, 3.3, -0.0252264133
+c, 4.4, 0.9990583443
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+c, 8.8, 1.0
+c, 9.9, 1.0
+c, 10.10, 1.0
+g, RN, 16.241657972, 7.833238024, 4.310093964, 2.140950053, 1.071490724, 0.537604808, 0.26973535384961195
+c, 1.2, 0.0144287374, 0.1085679471
+c, 3.3, -0.8901584155
+c, 4.4, -0.4422926719
+c, 5.5, 1.0
+c, 6.6, 1.0
+c, 7.7, 1.0
+h, RN, 3.8717934385, 1.6791178889, 0.7281992, 0.3158051488737492
+c, 1.1, 1.0
+c, 2.2, 1.0
+c, 3.3, 1.0
+c, 4.4, 1.0
+i, RN, 0.888442186, 0.3553768744
+c, 1.1, 1.0
+c, 2.2, 1.0
+}
diff --git a/lib/basis_sets/mpro/aug-sigmadz0.1.mpro b/lib/basis_sets/mpro/aug-sigmadz0.1.mpro
new file mode 100755
index 00000000..63598089
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-sigmadz0.1.mpro
@@ -0,0 +1,290 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M.                                          ! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: aug-sigmaDZ0
+! Description: aug-sigmaDZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+                                                                                                                     spherical
+basis = { !aug sigma DZ
+!
+! hydrogen
+ s   H     0.3551695255151860E+02  0.5324641923600983E+01  0.1191725823592497E+01  0.3422029483521519E+00  0.1069463118537894E+00  0.2164915001857275E-01
+ c 1.6  -0.5662070134367924E-02 -0.4388123273315687E-01 -0.1942297559977767E+00 -0.4906498828441967E+00 -0.4011817666353459E+00 -0.9376038153515891E-02
+ c 1.6  -0.2151552189276770E-01 -0.1461570551994560E+00 -0.7209711596576444E+00 -0.2350327642656524E+00  0.9387361513877476E+00  0.3175496068510240E-01
+ c 1.6  -0.1315484798612245E-01 -0.8233259450936815E-01 -0.4117612162378492E+00  0.3695428397706383E+00  0.6254627851442113E+00 -0.1224716661570147E+01
+ p   H     0.8196589687152241E+00  
+ c 1.1  1.E0
+ p   H     0.1588529432546235E+00
+ c 1.1  1.E0
+!
+! helium
+ s   HE    0.2199349758442770E+03  0.3306911942267857E+02  0.7548624961733487E+01  0.2120320195176529E+01  0.6513563447266039E+00  0.2080162284105772E+00
+ c 1.6   0.2793645259507641E-02  0.2103807897590898E-01  0.9594734486848651E-01  0.2769760879383557E+00  0.4715711847735916E+00  0.3024888190181317E+00
+ c 1.6   0.4431706681737649E-02  0.3431459107124169E-01  0.2287444018306325E+00  0.8117208024470726E+00 -0.2137397239413457E+00 -0.7671973765372399E+00
+ c 1.6   0.9414973413876912E-02  0.5089126970491049E-01  0.1016663184110286E+01 -0.3685206620700462E+00 -0.1204749620148643E+01  0.1099989156895414E+01
+ p   HE    0.2963994563124525E+01 
+ c 1.1  1.E0
+ p   HE    0.7631203790067028E+00
+ c 1.1  1.E0
+!
+! lithium
+ s   LI    0.1504181536896468E+04  0.2257459406696886E+03  0.5139219227941803E+02  0.1451151654689362E+02  0.4652228241447334E+01  0.1600277563287523E+01  0.5712670899606653E+00  0.8565523607881761E-01  0.3310541095405736E-01  0.9466095549705627E-02
+ c 1.10   0.7438724462247103E-03  0.5726500642757717E-02  0.2895882474309927E-01  0.1074340072880446E+00  0.2804700361407507E+00  0.4534602330753937E+00  0.2791209846703197E+00  0.1058128146429994E-01 -0.7104731345873869E-02  0.1235688659061774E-02
+ c 1.10  -0.1147055481346394E-03 -0.8741697397977340E-03 -0.4536103538653115E-02 -0.1683388576582140E-01 -0.4865740473961143E-01 -0.9110371160769724E-01 -0.1438673036098290E+00  0.4321709373835506E+00  0.6410901486950701E+00  0.2754589517675734E-01
+ c 1.10  -0.1641998574879302E-03 -0.1352463817150835E-02 -0.6249741405528944E-02 -0.2725341083829311E-01 -0.6240006771001386E-01 -0.1617879915211087E+00 -0.1315780147475086E+00  0.1869402314329763E+01 -0.1534113270959003E+01 -0.2070472046128932E+00
+ c 1.10  -0.9651906458425049E-04 -0.8846737705499766E-03 -0.3435343929379262E-02 -0.1882505617191152E-01 -0.2914055198385922E-01 -0.1206210632135344E+00  0.3495794953488925E-02  0.1451525036798669E+01 -0.2601735563209137E+01  0.1794744564050898E+01
+ p   LI    0.7179192617871411E+01  0.1601946308146263E+01  0.4292696876859738E+00  0.1286764913882741E+00  0.4473767189976376E-01  0.1621096149014056E-01
+ c 1.6   0.2759440264241418E-02  0.1570967251006880E-01  0.6842744941091886E-01  0.2688860132895790E+00  0.5694351498144031E+00  0.2588740966249954E+00
+ c 1.6   0.6696000256552847E-02  0.3704331261538955E-01  0.9915045392639635E-01  0.8567784465077281E+00 -0.1785089039226604E+00 -0.7362668112581756E+00
+ c 1.6   0.1651863337043958E-01  0.1231369137738407E+00  0.1320682806059917E+01 -0.1716545023913448E+01  0.1210878683313535E+01 -0.4838770749475814E+00
+ d   LI    0.1643694911838663E+00  
+ c 1.1   1.E0
+ d   LI    0.6249877784666334E-01
+ c 1.1   1.E0
+!
+! beryllium
+ s   BE    0.3976026580821154E+04  0.5994178560007205E+03  0.1395812343445763E+03  0.4101684329168139E+02  0.1394081263432614E+02  0.5172425860429369E+01  0.2055869901791638E+01  0.8612904107809578E+00  0.1844112141938705E+00  0.6082986199530505E-01
+ c 1.10   0.4665765345243440E-03  0.3553272317238290E-02  0.1747026478606211E-01  0.6416313734662112E-01  0.1776912350277580E+00  0.3502213494957370E+00  0.3890383095933533E+00  0.1523859441014332E+00  0.3734173730890186E-02 -0.1046305326802074E-02
+ c 1.10  -0.8571866254033105E-04 -0.6422803949649015E-03 -0.3253124473429021E-02 -0.1176230526120952E-01 -0.3603708350607506E-01 -0.7265375921591545E-01 -0.1386825092782959E+00 -0.7214642665244127E-01  0.5142878298346263E+00  0.5976520304411573E+00
+ c 1.10   0.1139427760591685E-03  0.7898845108514323E-03  0.4645039038403162E-02  0.1377945837412705E-01  0.5663887694411599E-01  0.8102627052142605E-01  0.2628194731543521E+00 -0.4921694492287904E-01 -0.1704003864594841E+01  0.1582400519296373E+01
+ c 1.10   0.5167067358698761E-03  0.2817965641415490E-02  0.2222056720591035E-01  0.3654468480659304E-01  0.2937737642007897E+00 -0.1169942910892077E+00  0.1525125703878579E+01 -0.2755176773277169E+01  0.1883937698650811E+01 -0.8773401422196826E+00
+ p   BE    0.9159008639943522E+01  0.2028104110459053E+01  0.5871093675360513E+00  0.2125863083715944E+00  0.8139595224971252E-01  0.2896962445893763E-01
+ c 1.6  -0.7880891942007332E-02 -0.4546019473136114E-01 -0.1679752914182143E+00 -0.3885033384873466E+00 -0.4804478934629848E+00 -0.1154343069137690E+00
+ c 1.6  -0.4911237186666109E-02  0.6653883213883080E-02 -0.1077249381308798E+00 -0.9692439197444279E+00  0.6732702905685666E+00  0.5644260773474967E+00
+ c 1.6  -0.4193032759034648E-01 -0.3075371668216361E+00 -0.1045938770926171E+01  0.9720212051111538E+00  0.2069610458572462E+00 -0.4876198730748522E+00
+ d   BE    0.2883678976443046E+00  
+ c 1.1   1.E0
+ d   BE    0.9815398779051640E-01
+ c 1.1   1.E0
+!
+! boron
+ s   B     0.4816329099686801E+04  0.7137494649694567E+03  0.1630575166715456E+03  0.4648092473107334E+02  0.1518946029645469E+02  0.5397115139960325E+01  0.1999335564291424E+01  0.4340779916545511E+00  0.1673171105726910E+00  0.5883387710226935E-01
+ c 1.10   0.6570621143103683E-03  0.5113723864479896E-02  0.2578131622013278E-01  0.9653339427407591E-01  0.2608476931944307E+00  0.4442842750632477E+00  0.3081594632192397E+00  0.2120166263730717E-01 -0.1159705706242159E-01  0.1076884260589132E-02
+ c 1.10  -0.1283586651144445E-03 -0.1010285253281703E-02 -0.5075386679789234E-02 -0.1995082736902345E-01 -0.5681711356921459E-01 -0.1270568303994014E+00 -0.1479712660107729E+00  0.3031439182766203E+00  0.6353211207899300E+00  0.1958423079669445E+00
+ c 1.10   0.1714661732543082E-03  0.1359132466577982E-02  0.6745343492658678E-02  0.2743896827845803E-01  0.7670535573119348E-01  0.1859876337001687E+00  0.2139451087337750E+00 -0.1509948475215877E+01  0.5377184490357863E+00  0.7752238971965606E+00
+ c 1.10  -0.1324185299054063E-03 -0.1026948978146237E-02 -0.5277389071318184E-02 -0.2113747113306331E-01 -0.6219092890454598E-01 -0.1426028321580081E+00 -0.1881663334263568E+00  0.2268857568768944E+01 -0.3595418396818002E+01  0.2048665467352624E+01
+ p   B     0.1405586955294731E+02  0.3123827205804580E+01  0.9115152282444093E+00  0.3056742666608658E+00  0.9976196002053429E-01  0.2509265549677416E-01
+ c 1.6   0.1028844747619767E-01  0.6332112875913019E-01  0.2219856278823576E+00  0.4548452843178387E+00  0.4406808426135944E+00  0.4720563784586164E-01
+ c 1.6  -0.1517217361079965E-01 -0.6498752593900624E-01 -0.4360205186583192E+00 -0.5692515778856415E+00  0.9459313575431418E+00  0.1634717294331858E+00
+ c 1.6   0.7477574880417930E-02  0.1107006188519324E-01  0.2631949954157994E+00  0.1258352032726514E+00 -0.9543106805723749E+00  0.1224847703139023E+01
+ d   B     0.5658688859752227E+00  
+ c 1.1   1.E0
+ d   B     0.1568229934869451E+00
+ c 1.1   1.E0
+!
+! carbon
+ s   C     0.7569830197288969E+04  0.1135100054521924E+04  0.2583451483552444E+03  0.7305978746159374E+02  0.2364777776379630E+02  0.8336542521859064E+01  0.3072145473829088E+01  0.6931756875537229E+00  0.2656652671340552E+00  0.9562991272815162E-01
+ c 1.10   0.5904528755017034E-03  0.4559814395565202E-02  0.2332126324927392E-01  0.8943660004564172E-01  0.2509322497315248E+00  0.4436824810971050E+00  0.3222285143489433E+00  0.2734075908069966E-01 -0.9480680972718545E-02  0.2351750550444009E-02
+ c 1.10  -0.1250348423585524E-03 -0.9749882358947103E-03 -0.4960143152961480E-02 -0.1997151339815278E-01 -0.5898901019294629E-01 -0.1358980049005196E+00 -0.1560272850650316E+00  0.2987587409923708E+00  0.6208489739823684E+00  0.2194402368057238E+00
+ c 1.10   0.1610007800113110E-03  0.1275425086146911E-02  0.6414184584805346E-02  0.2661447452992662E-01  0.7725723651153554E-01  0.1960959668046742E+00  0.2295305712049101E+00 -0.1494210180634315E+01  0.4649427722026943E+00  0.8106965701935184E+00
+ c 1.10  -0.1210422312521564E-03 -0.9671921783230065E-03 -0.5090062125956974E-02 -0.2046780761338909E-01 -0.6227433489371878E-01 -0.1558031245291398E+00 -0.2016101463884184E+00  0.2313423407667308E+01 -0.3671767732862839E+01  0.2089252881717273E+01
+ p   C     0.2382413294790895E+02  0.5351581528538262E+01  0.1580562848903780E+01  0.5275468409655361E+00  0.1755440525267262E+00  0.5303789787984643E-01
+ c 1.6   0.9656911516205749E-02  0.6180865924882109E-01  0.2202046524166896E+00  0.4414939763828876E+00  0.4341928395256097E+00  0.7844624666829943E-01
+ c 1.6  -0.1284881539723908E-01 -0.6122548706963388E-01 -0.3749363326157495E+00 -0.6227165693471423E+00  0.8405845836852679E+00  0.2909746708851879E+00
+ c 1.6  -0.7590577467623508E-02 -0.1484724007872308E-01 -0.2718601482861948E+00 -0.2881820789695139E+00  0.1303467344838530E+01 -0.1333644633927106E+01
+ d   C     0.9965744947991633E+00  
+ c 1.1   1.E0
+ d   C     0.2912429628225220E+00
+ c 1.1   1.E0
+!
+! nitrogen
+ s   N     0.1064891082063287E+05  0.1597052820770497E+04  0.3635534461566318E+03  0.1028841973909828E+03  0.3334071673489899E+02  0.1178532421763069E+02  0.4356630205721332E+01  0.1049298071765572E+01  0.4066857364331635E+00  0.1464958448925708E+00
+ c 1.10  -0.5693631032483788E-03 -0.4395737770496317E-02 -0.2250937144052517E-01 -0.8663972946977114E-01 -0.2455632791955693E+00 -0.4397995900197996E+00 -0.3268503154437524E+00 -0.3393431093335549E-01  0.2770565302009799E-02 -0.5164950241913445E-02
+ c 1.10  -0.1306946644463394E-03 -0.1023821519735159E-02 -0.5225423966262970E-02 -0.2100456088198807E-01 -0.6272673992979784E-01 -0.1441981080319002E+00 -0.1642240586510898E+00  0.2684203089469024E+00  0.6108684434047950E+00  0.2634114495524900E+00
+ c 1.10  -0.1619673303341145E-03 -0.1262692393190478E-02 -0.6405088589789097E-02 -0.2641180505289205E-01 -0.7922789901859491E-01 -0.1989190220658706E+00 -0.2417733360011050E+00  0.1380189740758823E+01 -0.2084920627033152E+00 -0.9428835382147758E+00
+ c 1.10  -0.1482869181804124E-03 -0.1036726452334489E-02 -0.5390403641654156E-02 -0.2255521439584081E-01 -0.7167494368428247E-01 -0.1857168861632865E+00 -0.2209901375981843E+00  0.2470610404299586E+01 -0.3752894917641573E+01  0.2038570662299684E+01
+ p   N     0.3311496814836684E+02  0.7495305886525399E+01  0.2232904834188393E+01  0.7433618070826211E+00  0.2447384036841618E+00  0.6906831717184433E-01
+ c 1.6  -0.1044250750069598E-01 -0.6751346388228731E-01 -0.2349359238796918E+00 -0.4479649634799797E+00 -0.4201145822352932E+00 -0.7083500853188686E-01
+ c 1.6  -0.1535006976293348E-01 -0.8211275118330293E-01 -0.4449558117701859E+00 -0.5131406471292045E+00  0.8563552376728294E+00  0.2351019556322947E+00
+ c 1.6  -0.9258535259564202E-02 -0.3896150705307024E-01 -0.3147480879131969E+00 -0.9314222505891390E-01  0.1067389585135991E+01 -0.1262827417962597E+01
+ d   N     0.1509520461130860E+01
+ c 1.1   1.E0
+ d   N     0.4341180577756849E+00
+ c 1.1   1.E0
+!
+! oxygen
+ s   O     0.1390462077365580E+05  0.2088097723612169E+04  0.4765287741127165E+03  0.1353335373385612E+03  0.4405690680407019E+02  0.1565901763002204E+02  0.5823993672741507E+01  0.1460379751138067E+01  0.5660689767745950E+00  0.2021563700422257E+00
+ c 1.10   0.5740353956385048E-03  0.4420429423340084E-02  0.2253562044653196E-01  0.8647638930130438E-01  0.2448510270321045E+00  0.4394182378605745E+00  0.3292517249726741E+00  0.3335413450648928E-01 -0.8520759771670310E-02  0.2587980684424692E-02
+ c 1.10  -0.1298536421620770E-03 -0.1013777093934489E-02 -0.5141476447702303E-02 -0.2065817948921190E-01 -0.6206235941204768E-01 -0.1440451362068981E+00 -0.1634069176240489E+00  0.2619756827202084E+00  0.6089508472289776E+00  0.2755329907692902E+00
+ c 1.10   0.1688288888423743E-03  0.1318462373423804E-02  0.6676896609231482E-02  0.2743412416086077E-01  0.8213350344692086E-01  0.2090783050199191E+00  0.2501378640314966E+00 -0.1395913314005575E+01  0.2100599494914728E+00  0.9358917143989257E+00
+ c 1.10   0.1458114908683198E-03  0.1050624139527487E-02  0.5784144820474952E-02  0.2400461414410658E-01  0.7082380180856361E-01  0.2013953204493185E+00  0.2172705123980523E+00 -0.2477129861010307E+01  0.3732551287870183E+01 -0.2018153862128862E+01
+ p   O     0.4896321741966881E+02  0.1119946291467860E+02  0.3375434894557777E+01  0.1132943116946247E+01  0.3725517300989365E+00  0.1127013595346212E+00
+ c 1.6   0.9162128154441640E-02  0.6094892673249875E-01  0.2154607457938159E+00  0.4170148728176932E+00  0.4369639767979678E+00  0.1262856062439055E+00
+ c 1.6  -0.1412861748103751E-01 -0.8253225494497454E-01 -0.4164130513981583E+00 -0.5480198503341482E+00  0.7253038211459030E+00  0.3431509060667772E+00
+ c 1.6   0.9313656972316618E-02  0.4671175935368409E-01  0.3201952388690347E+00  0.1878635112578105E+00 -0.1258685085899332E+01  0.1294803224803989E+01
+ d   O     0.2156514914039192E+01  
+ c 1.1   1.E0
+ d   O     0.6168187731111396E+00
+ c 1.1   1.E0
+!
+! fluorine
+ s   F     0.1813955687541610E+05  0.2723165692634736E+04  0.6203378310502457E+03  0.1756465330502711E+03  0.5701847663178665E+02  0.2023889255718310E+02  0.7523778191939998E+01  0.1924940791914068E+01  0.7348962555533348E+00  0.2556884383226655E+00
+ c 1.10  -0.5328676368664524E-03 -0.4115239558428756E-02 -0.2107406307822112E-01 -0.8198835500687568E-01 -0.2365669183749847E+00 -0.4469359439147006E+00 -0.3687794921925560E+00  0.1160404173995516E+00  0.3494935906863399E+00  0.1470956888995190E+00
+ c 1.10   0.2006860922927088E-03  0.1539794718885264E-02  0.7894468558910916E-02  0.2976202223259428E-01  0.8211330912866684E-01  0.1210101217018800E+00  0.4605813069108898E-01  0.2371080018774095E+00  0.5104958320948656E+00  0.2255409762422826E+00
+ c 1.10   0.1658818412471700E-03  0.1299924440812834E-02  0.6615623729936816E-02  0.2726749816519733E-01  0.8322136029202382E-01  0.2119270078333452E+00  0.2555941061384611E+00 -0.1387109514639312E+01  0.2119012430503608E+00  0.9235944889333781E+00
+ c 1.10   0.1419972944320585E-03  0.1156750357604426E-02  0.5627576862099399E-02  0.2497599419811783E-01  0.7146157112002278E-01  0.2180727819192362E+00  0.1974173063950996E+00 -0.2402362546522755E+01  0.3589668473244289E+01 -0.1945590621916402E+01
+ p   F     0.6393176745071427E+02  0.1470005829987784E+02  0.4456138436051374E+01  0.1497935224450717E+01  0.4873477052862125E+00  0.1433338714381090E+00
+ c 1.6  -0.9180275347949296E-02 -0.6176251339512864E-01 -0.2165196847143602E+00 -0.4123190698497166E+00 -0.4366893343346633E+00 -0.1371908074796528E+00
+ c 1.6  -0.1462203320390664E-01 -0.8903819706313415E-01 -0.4315577333962413E+00 -0.5199185436845111E+00  0.7052847319613363E+00  0.3461940149854940E+00
+ c 1.6  -0.9747546823688827E-02 -0.5137330630933651E-01 -0.3363416794879554E+00 -0.1370293954280241E+00  0.1197881571776292E+01 -0.1262084266618670E+01
+ d   F     0.2830074155130630E+01  
+ c 1.1   1.E0
+ d   F     0.7682199277054267E+00
+ c 1.1   1.E0
+!
+! neon
+ s   NE    0.2473749349596077E+05  0.3699780742763705E+04  0.8391314265005011E+03  0.2365433656205444E+03  0.7641053133911963E+02  0.2699902554102274E+02  0.1002170897998625E+02  0.2859906051130477E+01  0.1123473671387751E+01  0.3851697932571475E+00
+ c 1.10  -0.3339612269418590E-03 -0.2592213462023807E-02 -0.1337438865808472E-01 -0.5212069580237576E-01 -0.1508165729156998E+00 -0.2694263383825984E+00 -0.1848391083488474E+00 -0.1355635805453703E+00 -0.3414159703682570E+00 -0.2206131589383719E+00
+ c 1.10  -0.3794520065429494E-03 -0.2949863258060645E-02 -0.1525351685737178E-01 -0.6037790257131803E-01 -0.1806120443209185E+00 -0.3653716125204213E+00 -0.3509332335385417E+00  0.1117007594957755E+00  0.4941139651495131E+00  0.3057290978571592E+00
+ c 1.10   0.1525474237135699E-03  0.1165097358187454E-02  0.6252647663239089E-02  0.2450157302695183E-01  0.8338020937806490E-01  0.1927747572458024E+00  0.3193717342226531E+00 -0.1136203623714222E+01 -0.3194532341278389E+00  0.1153452030429939E+01
+ c 1.10   0.1817364708507200E-03  0.1995766821084391E-02  0.6187596719151055E-02  0.4942881590413908E-01  0.6229157954075414E-01  0.5659331104902645E+00 -0.2337876499401949E+00 -0.2249394477997285E+01  0.3329055713687397E+01 -0.1667373893544712E+01
+ p   NE    0.9676122353290391E+02  0.2245555546515549E+02  0.6911712168491759E+01  0.2394043288709134E+01  0.8246576807142471E+00  0.2675224837408312E+00
+ c 1.6  -0.6887925024347840E-02 -0.4804913345502689E-01 -0.1772814152881156E+00 -0.3648651802906375E+00 -0.4326962838796821E+00 -0.2400752104751586E+00
+ c 1.6  -0.1102747487474434E-01 -0.7334369417366220E-01 -0.3394647776141562E+00 -0.6122490188873559E+00  0.4395684188183043E+00  0.5665763982439961E+00
+ c 1.6   0.2359753408697766E-01  0.1641981013338470E+00  0.9343121782244330E+00 -0.7526993081615541E+00 -0.5337376251646632E+00  0.7881099323636523E+00
+ d   NE    0.4063692649535541E+01
+ c 1.1  1.E0
+ d   NE    0.1147790332401475E+01
+ c 1.1  1.E0
+!
+! sodium
+ s   NA    0.339820396389E+05  0.511644835184E+04  0.116919880610E+04  0.332341496407E+03  0.108382489404E+03  0.386082084287E+02  0.145420071491E+02  0.523398500772E+01  0.183607336595E+01  0.627049954581E+00  0.621265785909E-01  0.290690234639E-01  0.907722342624E-02
+ c 1.13   0.378650258758E-03  0.291179352428E-02  0.149317942672E-01  0.586324998884E-01  0.176519579511E+00  0.362504360552E+00  0.362191324743E+00  0.672264504343E-01 -0.478378049412E-01 -0.960712065216E-01  0.225101944492E+00  0.266261855947E+00  0.175330541092E-01
+ c 1.13  -0.102841842566E-03 -0.788493655991E-03 -0.410354086377E-02 -0.163469889453E-01 -0.532874737052E-01 -0.127736879451E+00 -0.199076958768E+00  0.346066318688E-01  0.592970644355E+00  0.488909999219E+00  0.241314200427E-01 -0.161727653751E-01  0.390911407003E-02
+ c 1.13  -0.183037117484E-03 -0.140936236460E-02 -0.720398060041E-02 -0.283156586741E-01 -0.841958309726E-01 -0.170521764900E+00 -0.154325921828E+00 -0.486925167294E-01 -0.836263950346E-01 -0.185205208891E+00  0.425563931539E+00  0.501314714659E+00  0.332807715028E-01
+ c 1.13  -0.108893856725E-04 -0.596132037002E-04 -0.426880347409E-03 -0.658395159162E-03 -0.228138125333E-02  0.199040158300E-01  0.420859238490E-01  0.204697904256E-01 -0.477419928243E+00  0.796137942975E+00 -0.177369995021E+01  0.101300140000E+01  0.731039552804E+00
+ c 1.13  -0.133826846847E-05 -0.751451569628E-04 -0.911201748413E-04 -0.308279450331E-02 -0.102872767171E-01 -0.918878563691E-01 -0.179358999941E+00 -0.306446890444E-01  0.148122862860E+01 -0.170591551810E+01  0.230463951534E+01 -0.303341318680E+01  0.152728062010E+01
+ p   NA    0.396300015421E+03  0.943263756228E+02  0.302358621262E+02  0.112204094526E+02  0.454958994221E+01  0.190658918358E+01  0.799702115769E+00  0.326948168035E+00  0.694791554179E-01  0.217733953210E-01
+ c 1.10   0.974049149664E-03  0.786623847300E-02  0.376819005187E-01  0.122759033673E+00  0.262089363140E+00  0.366592185557E+00  0.326162358908E+00  0.125419530513E+00  0.484525502332E-02 -0.859956264654E-03
+ c 1.10  -0.100405266863E-03 -0.793908557422E-03 -0.392522280588E-02 -0.125303017598E-01 -0.283283849214E-01 -0.364898476531E-01 -0.446197080872E-01 -0.150437692537E-02  0.391753129016E+00  0.696882551412E+00
+ c 1.10   0.167736954595E-03  0.107839386520E-02  0.667530644403E-02  0.163672682217E-01  0.540161288674E-01  0.320735798003E-01  0.152287411644E+00 -0.869421594083E-01 -0.126246655648E+01  0.114024824289E+01
+ c 1.10   0.519222308140E-03  0.924440566695E-03  0.220643577393E-01  0.194441055094E-02  0.227034801706E+00 -0.228809323577E+00  0.119663787796E+01 -0.197726426969E+01  0.110845658844E+01 -0.496373099966E+00
+ d   NA    0.110740309553E+00 
+ c 1.1   1.E0
+ d   NA    0.381445427695E-01
+ c 1.1   1.E0
+!
+! magnesium
+ s   MG    0.7641622517560387E+05  0.1155434777063618E+05  0.2662800506303952E+04  0.7630107547275634E+03  0.2510534568283406E+03  0.9047658070631221E+02  0.3478674192584912E+02  0.1384556689148954E+02  0.4547138723341019E+01  0.1892701299721895E+01  0.7397052443020273E+00  0.1163804700384304E+00  0.4316398894890340E-01
+ c 1.13   0.1902709736552042E-03  0.1452583157827936E-02  0.7433173327753807E-02  0.2987389854127746E-01  0.9780615423684232E-01  0.2487889772305791E+00  0.4162000775112442E+00  0.3127121343679461E+00  0.4316963877268581E-01 -0.6142452226320108E-02  0.2411362014353618E-02 -0.9690618456648266E-03 -0.3056892236548498E-03
+ c 1.13  -0.4805893505941217E-04 -0.3664892155984655E-03 -0.1889636913273493E-02 -0.7659138150651608E-02 -0.2617128206985323E-01 -0.7237130970008104E-01 -0.1545970755949740E+00 -0.1752272960511054E+00  0.1587385449682828E+00  0.5968892559552345E+00  0.3864401299691444E+00  0.1106274571770280E-01 -0.3893235038610957E-02
+ c 1.13   0.9422177592272594E-05  0.7168184892041166E-04  0.3703501163968485E-03  0.1500402183476624E-02  0.5148026045506965E-02  0.1423585351445701E-01  0.3099098195271576E-01  0.3571895282163705E-01 -0.3448932199645655E-01 -0.1578248875793084E+00 -0.2158195567438257E+00  0.5515643596355142E+00  0.5741002925912491E+00
+ c 1.13   0.1164011874809479E-04  0.8686719069937961E-04  0.4671465586555230E-03  0.1759824621265584E-02  0.6576725360148500E-02  0.1652100179301725E-01  0.4180093617389909E-01  0.3701088340568318E-01 -0.2069004856959039E-01 -0.2836289312949166E+00 -0.1838475223420780E+00  0.1992976584240175E+01 -0.1809894472859733E+01
+ c 1.13  -0.2845441397849688E-04 -0.1409031199613061E-03 -0.1219559739323070E-02 -0.2422767832130976E-02 -0.2120360894751085E-01 -0.1723335070893310E-01 -0.1962509281562177E+00  0.5567645381612278E-01 -0.5159911014788899E+00  0.2722288618683218E+01 -0.2897882856730608E+01  0.1469752780769956E+01 -0.7571947406788205E+00
+ p   MG    0.6539077831979564E+03  0.1544613844495414E+03  0.5022144010005231E+02  0.1906376777747759E+02  0.7845910192372292E+01  0.3306084681115395E+01  0.1377527736516582E+01  0.5563946094990252E+00  0.1363235800566001E+00  0.4406865180836847E-01
+ c 1.10   0.6021026475952191E-03  0.5035845286402671E-02  0.2459098865510670E-01  0.8493928489391053E-01  0.2107579020326979E+00  0.3547143672780133E+00  0.3775502289197694E+00  0.1734081454585626E+00  0.9887425155731572E-02 -0.1332355448775002E-02
+ c 1.10   0.9911559209686065E-04  0.7947043521406498E-03  0.4096425584360325E-02  0.1353255103420315E-01  0.3660862429422805E-01  0.5603374823392685E-01  0.7957730574042972E-01  0.7508857717235769E-03 -0.4626516136310713E+00 -0.6290602843576539E+00
+ c 1.10  -0.1454850988130027E-03 -0.9833894808741941E-03 -0.6025552783539198E-02 -0.1605711373607608E-01 -0.5595997927388046E-01 -0.5916615914834272E-01 -0.1659862022819990E+00  0.6209386200086268E-01  0.1278480161317149E+01 -0.1210898486519942E+01
+ c 1.10   0.4731924029464980E-03 -0.2941774105907359E-03  0.2079025158872581E-01 -0.1911185132778384E-01  0.2341782329663608E+00 -0.2641723061149267E+00  0.1358623053491758E+01 -0.2158944901324312E+01  0.1317664487546605E+01 -0.5713650556691912E+00
+ d   MG    0.2294131193578213E+00  
+ c 1.1  1.E0
+ d   MG    0.8455821975496661E-01
+ c 1.1  1.E0
+!
+! aluminium
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+ c 1.13   0.1825806979841500E-04  0.1381610190465063E-03  0.7163928049800448E-03  0.2827430196798187E-02  0.9722985492194218E-02  0.2628087830866975E-01  0.5831985273909055E-01  0.5756207122823704E-01 -0.1032178964906300E+00 -0.3793583754575810E+00 -0.1611259393258994E+00  0.7378748199077960E+00  0.4823342058719292E+00
+ c 1.13  -0.2282618714025494E-04 -0.1594405616248267E-03 -0.9080079879771931E-03 -0.3170910377061127E-02 -0.1284750259103319E-01 -0.2799778864245320E-01 -0.8331817834886047E-01 -0.4285166112940975E-01  0.3433500900285266E-01  0.8848713691048963E+00 -0.4611654515305730E+00 -0.1641545090225543E+01  0.1618904911869018E+01
+ c 1.13  -0.3692577308097123E-04 -0.2030433368502784E-03 -0.1507802601874070E-02 -0.3594680272666471E-02 -0.2350488731837806E-01 -0.2536248833363194E-01 -0.1712921031691731E+00  0.5015343761654280E-01 -0.4109060740864514E+00  0.3216279651384796E+01 -0.4764586504201188E+01  0.3331364271340861E+01 -0.1390792565401824E+01
+ p   CL    0.8737595517605166E+03  0.2065528673902459E+03  0.6640911479673758E+02  0.2502151925770727E+02  0.1025217645948299E+02  0.4363611476773183E+01  0.1885646766949828E+01  0.6929280859370769E+00  0.2462222816887843E+00  0.8127651926893639E-01
+ c 1.10   0.1502784317910147E-02  0.1232049526688783E-01  0.5873026385422783E-01  0.1819068075647292E+00  0.3585406719823175E+00  0.4070311664660708E+00  0.1760681499970903E+00  0.1237589994807758E-01  0.7085744166376713E-03  0.3118813612246388E-03
+ c 1.10  -0.4024482540789063E-03 -0.3363523278294673E-02 -0.1603137548032553E-01 -0.5214686483393342E-01 -0.1034317013729028E+00 -0.1351725268159334E+00  0.2604691883424176E-01  0.4376165232828007E+00  0.5414947522974534E+00  0.1493681266093714E+00
+ c 1.10   0.5246776594843492E-03  0.4664581206088752E-02  0.2085063253205776E-01  0.7461040278025434E-01  0.1315011812875059E+00  0.2099185384202736E+00 -0.1310780478702364E+00 -0.1098644281088359E+01  0.7261059158824759E+00  0.4475497408096678E+00
+ c 1.10  -0.2956392133501707E-04  0.4360504938936145E-02  0.8061941659402190E-02  0.5773207761427317E-01  0.5954322880733099E-01  0.1646279793986653E+00 -0.1727356913527334E+00 -0.8982651963019073E+00  0.1850624790829569E+01 -0.1440246414241604E+01
+ d   CL    0.9615576892443156E+00  
+ c 1.1   1.E0
+ d   CL    0.3015331013673205E+00
+ c 1.1   1.E0
+!
+! argon
+ s   AR    0.195825279436E+06  0.294074985499E+05  0.671412578527E+04  0.190813214153E+04  0.623963306817E+03  0.225244449157E+03  0.874684545707E+02  0.354302651504E+02  0.129829512798E+02  0.574866156500E+01  0.248678278977E+01  0.661424520382E+00  0.231979366492E+00
+ c 1.13   0.163561168717E-03  0.126445943310E-02  0.656056016494E-02  0.267574051373E-01  0.889889775152E-01  0.230264855760E+00  0.401537881689E+00  0.337076399340E+00  0.638213504446E-01 -0.726195406127E-02  0.300630845633E-02 -0.791836052698E-03  0.228402742767E-03
+ c 1.13  -0.464523306847E-04 -0.359409444667E-03 -0.187216552617E-02 -0.773282268926E-02 -0.266661339107E-01 -0.754978082209E-01 -0.164036815134E+00 -0.208216839666E+00  0.939560586461E-01  0.606692163751E+00  0.426774009485E+00  0.243319967352E-01 -0.284043549110E-02
+ c 1.13   0.145502248106E-04  0.112001996397E-03  0.587811302338E-03  0.240748086292E-02  0.843671021305E-02  0.237038897672E-01  0.539428265733E-01  0.686089780304E-01 -0.271891973960E-01 -0.318201894121E+00 -0.317174540488E+00  0.662476643854E+00  0.565994749006E+00
+ c 1.13   0.180685197939E-04  0.132048428285E-03  0.748387767539E-03  0.275766223994E-02  0.110709388814E-01  0.261030279923E-01  0.765361235229E-01  0.602002312422E-01  0.356322393202E-01 -0.661157567007E+00 -0.927601965388E-01  0.203712581463E+01 -0.174830470075E+01
+ c 1.13  -0.395379321017E-04 -0.241665817900E-03 -0.177243191077E-02 -0.445083273839E-02 -0.284731689240E-01 -0.337856861031E-01 -0.234390052212E+00  0.562588349324E-01 -0.586681494680E+00  0.347248367900E+01 -0.426474519231E+01  0.256274677318E+01 -0.110314082012E+01
+ p   AR    0.119280572947E+04  0.283715074084E+03  0.915019714985E+02  0.342810185518E+02  0.139817330721E+02  0.595660303835E+01  0.260891274807E+01  0.100275500130E+01  0.385605912256E+00  0.140371739689E+00
+ c 1.10   0.109717731399E-02  0.905815978131E-02  0.449620522870E-01  0.150771357047E+00  0.327906003916E+00  0.419815197090E+00  0.227534702792E+00  0.247344005339E-01 -0.122552465970E-02  0.441405788904E-03
+ c 1.10  -0.304914663929E-03 -0.256050892588E-02 -0.127033815525E-01 -0.445458392643E-01 -0.983109556159E-01 -0.141241387150E+00 -0.214226713657E-01  0.357137853959E+00  0.528522443712E+00  0.265438493560E+00
+ c 1.10   0.422213136198E-03  0.355313533635E-02  0.176905955824E-01  0.628845356869E-01  0.140996367352E+00  0.189071245020E+00  0.209362716540E-01 -0.109420909445E+01  0.318399143710E+00  0.721021522445E+00
+ c 1.10   0.119049104510E-02  0.302277761088E-02  0.503254688848E-01  0.114210507282E+00  0.299217137417E+00  0.495211908835E+00 -0.142857287469E+01  0.242671534389E+00  0.112490521780E+01 -0.964319559796E+00
+ d   AR    0.125849956681E+01 
+ c 1.1  1.E0
+ d   AR    0.414292117850E+00
+ c 1.1  1.E0
+
+ }
diff --git a/lib/basis_sets/mpro/aug-sigmaqz0.1.mpro b/lib/basis_sets/mpro/aug-sigmaqz0.1.mpro
new file mode 100755
index 00000000..247b119c
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-sigmaqz0.1.mpro
@@ -0,0 +1,608 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M.                                          ! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: aug-sigmaQZ0
+! Description: aug-sigmaQZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+                                                                                                                     spherical
+basis = { !aug sigma QZ
+!
+! hydrogen
+ s   H     0.1584020395243855E+03  0.2385852308509654E+02  0.5479272061181105E+01  0.1556384976963596E+01  0.5265720974188473E+00  0.1860061860875938E+00  0.6290792769452277E-01  0.1557017728817893E-01
+ c 1.8   0.8982315932460952E-03  0.6753717913997916E-02  0.3472725491285591E-01  0.1259597047764478E+00  0.3234005800995208E+00  0.4979650414756957E+00  0.1611421635211126E+00 -0.6466470764281316E-02
+ c 1.8   0.3184652080444199E-02  0.2621266985664839E-01  0.1136831914820913E+00  0.5045881543535066E+00  0.5928847381921988E+00 -0.6256044408740100E+00 -0.4766402556402264E+00  0.2183645392231637E-01
+ c 1.8  -0.8841487259311720E-02 -0.5171837121865433E-01 -0.3072126400800350E+00  0.9675661317562467E+00  0.6439000661793440E-01 -0.2008012169263105E+01  0.1812099286883994E+01 -0.9010491741564991E-01
+ c 1.8  -0.1001032520038601E-01 -0.2776847260198234E-01 -0.6185518509662867E+00 -0.9422641297140750E+00  0.2726566995911144E+01 -0.2289046880105897E+01  0.7915345002255397E+00 -0.5263735346490320E-01
+ c 1.8  -0.1242672382587403E-01 -0.8109497141492074E-01 -0.4207997311168220E+00  0.6824234507415000E+00 -0.2507697452117680E+00 -0.7383538889429471E+00  0.1633132273667768E+01 -0.1534713003399644E+01
+ p   H     0.2462187544727172E+01  
+ c 1.1  1.E0
+ p   H     0.8294753823802717E+00  
+ c 1.1  1.E0
+ p   H     0.2986016382445695E+00  
+ c 1.1  1.E0
+ p   H     0.8472018420115364E-01
+ c 1.1  1.E0
+ d   H     0.1873392330766080E+01  
+ c 1.1  1.E0
+ d   H     0.6608918786615252E+00  
+ c 1.1  1.E0
+ d   H     0.1865581670602053E+00
+ c 1.1  1.E0
+ f   H     0.1549612603961056E+01  
+ c 1.1  1.E0
+ f   H     0.3973638605190268E+00
+ c 1.1  1.E0
+!
+! helium
+ s   HE    0.9739678957434666E+03  0.1456533571701064E+03  0.3315362635468700E+02  0.9465674542237759E+01  0.3117944112604255E+01  0.1118820156413002E+01  0.4178920859243479E+00  0.1585214942485164E+00
+ c 1.8   0.4392700885288971E-03  0.3408850565263116E-02  0.1729362200328006E-01  0.6528753929978648E-01  0.1776698839403188E+00  0.3388922723171361E+00  0.4002544054129624E+00  0.1698431968999831E+00
+ c 1.8   0.6870569403770140E-03  0.5259960267819434E-02  0.2940823279589706E-01  0.1363277895867746E+00  0.5610678200636126E+00  0.4836555121187907E+00 -0.6973247815671930E+00 -0.4222529257018174E+00
+ c 1.8   0.9048737226784148E-03  0.1132606201060443E-01  0.4206084735699910E-01  0.5925547411948923E+00  0.8062248050685561E+00 -0.1914814715721615E+01  0.5156359553821754E+00  0.5259125490542498E+00
+ c 1.8  -0.1485779762934406E-02 -0.1545209855201156E-01 -0.1316741272235301E+00 -0.1613569416383509E+01  0.2803569895429698E+01 -0.1607714348709917E+01 -0.3779784146206202E+00  0.7602778947798460E+00
+ c 1.8   0.1156339488141061E-01 -0.7190549841238561E-01  0.1664896798262598E+01 -0.2023351511369725E+01  0.8014585575993942E+00  0.8626410189843350E+00 -0.1728157998712864E+01  0.1041645659571876E+01
+ p   HE    0.9205193094250715E+01  
+ c 1.1  1.E0
+ p   HE    0.2940944302649457E+01 
+ c 1.1  1.E0
+ p   HE    0.1142199286564299E+01  
+ c 1.1  1.E0
+ p   HE    0.4345955992084735E+00
+ c 1.1  1.E0
+ d   HE    0.6763374513478256E+01  
+ c 1.1  1.E0
+ d   HE    0.2384816480804344E+01  
+ c 1.1  1.E0
+ d   HE    0.8829655859523241E+00
+ c 1.1  1.E0
+ f   HE    0.5059169800378374E+01  
+ c 1.1  1.E0
+ f   HE    0.1695494906748634E+01
+ c 1.1  1.E0
+!
+! lithium
+ s   LI    0.7208553573362406E+04  0.1076328428504548E+04  0.2446291659948665E+03  0.6902270273887343E+02  0.2238801571672804E+02  0.8002142676734255E+01  0.3048354860858611E+01  0.1212861349790564E+01  0.4913380236489794E+00  0.1018027987418729E+00  0.5027399212165319E-01  0.2310927865345910E-01  0.7573139579086066E-02
+ c 1.13   0.1004697412214869E-03  0.7824220770502139E-03  0.4095021245620647E-02  0.1696629864658526E-01  0.5736175013017295E-01  0.1536056035391611E+00  0.3017286736681148E+00  0.3732317558071808E+00  0.1689474589527482E+00  0.5285501924048960E-01  0.1033588625231106E+00  0.5741713429007927E-01  0.7267585278474990E-03
+ c 1.13   0.3606972540491128E-04  0.2804129152095047E-03  0.1472263410599828E-02  0.6098638825057371E-02  0.2085378539859406E-01  0.5658129621816782E-01  0.1170431563653182E+00  0.1676451594644299E+00  0.1568360551795423E+00 -0.2236763894035771E+00 -0.5672940344257705E+00 -0.2877929716999483E+00 -0.5730097798335546E-02
+ c 1.13  -0.2550387885970056E-04 -0.2013806116806188E-03 -0.1036496065857120E-02 -0.4416914993349583E-02 -0.1465394431979439E-01 -0.4275346200452756E-01 -0.8444473015883665E-01 -0.1472885353989828E+00 -0.1613673985667619E+00  0.1743994090752047E+01 -0.5935207036632361E+00 -0.8090880894941961E+00 -0.1583629265331366E+00
+ c 1.13  -0.2270252735732636E-03 -0.1767916624262558E-02 -0.9116648624424089E-02 -0.3825024521331948E-01 -0.1219298590009808E+00 -0.3174850337155637E+00 -0.4730441293123555E+00 -0.1624313271488845E+00  0.1643471337818725E+01 -0.1380087289160114E+01  0.5228810201290111E+00  0.1451978712562753E+00  0.3695014911317853E-01
+ c 1.13  -0.1170086628849304E-03 -0.7711857170411626E-03 -0.4830118087394953E-02 -0.1514090931304070E-01 -0.7111364720412193E-01 -0.6969781465192608E-01 -0.3500131643987861E+00  0.7225193365702164E+00  0.2280296742781221E+00 -0.4102080237829100E+01  0.6500984214162062E+01 -0.3313736587369709E+01  0.9193851080389104E-01
+ c 1.13   0.8702321233911759E-04  0.5168033996197512E-03  0.3677207942085615E-02  0.9359667262063656E-02  0.5772057454417859E-01  0.1689941763961334E-01  0.3389219391677912E+00 -0.7829348038001429E+00  0.4499013063263179E+00  0.1373328048653113E+01 -0.4132957573584763E+01  0.4583766274154587E+01 -0.2298975351392255E+01
+ p   LI    0.1243416354570666E+02  0.3060888318238407E+01  0.9477013309840379E+00  0.3430443569251631E+00  0.1326104961368880E+00  0.5765196712196222E-01  0.2571512112440038E-01  0.1128027481265730E-01
+ c 1.8   0.1090255055489150E-02  0.6781678143472887E-02  0.2229294623469940E-01  0.7023667916934893E-01  0.2063917610363038E+00  0.4036008152997613E+00  0.3998648225331246E+00  0.7177153973629327E-01
+ c 1.8   0.2823286953539107E-02  0.1547247764100033E-01  0.5000291562243891E-01  0.8120162914749900E-01  0.7821365505273453E+00  0.6209743735870605E-01 -0.5475460433254853E+00 -0.3829449589419334E+00
+ c 1.8   0.1339559655846587E-01  0.8559995139295019E-01  0.3977305110084601E+00  0.7886193947335358E+00 -0.4304193418899061E+00 -0.7739400405877990E+00  0.6106401494417387E+00  0.8134761130642519E-01
+ c 1.8   0.1678646187891404E-01  0.1038417301559233E+00  0.8415715245518440E+00 -0.4142036184412972E+00 -0.1699843697145122E+01  0.3216760004136584E+01 -0.2508095259092916E+01  0.7942423631178328E+00
+ c 1.8   0.7207596869217651E-02  0.3796415265032640E-01  0.1373208177799036E+00 -0.6796091581763620E+00  0.9788838658005886E+00  0.3296889683601157E+00 -0.2222015702804572E+01  0.1885186878533976E+01
+ d   LI    0.3888554100231342E+00  
+ c 1.1  1.E0
+ d   LI    0.1525724411119027E+00  
+ c 1.1  1.E0
+ d   LI    0.5806723817059881E-01  
+ c 1.1  1.E0
+ d   LI    0.1217661927419527E-01
+ c 1.1  1.E0
+ f   LI    0.2806193753614650E+00  
+ c 1.1  1.E0
+ f   LI    0.2056272254165638E+00  
+ c 1.1  1.E0
+ f   LI    0.7868606544402545E-01
+ c 1.1  1.E0
+ g   LI    0.2753421053106462E+00  
+ c 1.1  1.E0
+ g   LI    0.1122952925445923E+00
+ c 1.1  1.E0
+!
+! beryllium
+ s   BE    0.2193075670258194E+05  0.3276695427519726E+04  0.7492820309728814E+03  0.2138892168104717E+03  0.7049546640949045E+02  0.2575687267386609E+02  0.1014214579934263E+02  0.4216745853276977E+01  0.1839614520766294E+01  0.8248228698115484E+00  0.2589333320322590E+00  0.1089018310604329E+00  0.4439417258759253E-01
+ c 1.13   0.5570785150107078E-04  0.4310996460014092E-03  0.2236502041975910E-02  0.9202625189389586E-02  0.3160235994052877E-01  0.9054030324176117E-01  0.2062488157734220E+00  0.3442105901349937E+00  0.3411196008729284E+00  0.1283535933825878E+00  0.4849929267078681E-02 -0.1190894690080819E-02  0.1316262791751238E-03
+ c 1.13  -0.9912024765518698E-05 -0.7849131576744460E-04 -0.4095624451446721E-03 -0.1673795776992267E-02 -0.5886554530923836E-02 -0.1706802515914782E-01 -0.4208791775604414E-01 -0.7798214474857212E-01 -0.1230304063188759E+00 -0.8193377038409036E-01  0.2479424106611729E+00  0.5662754991222857E+00  0.3185496209682672E+00
+ c 1.13   0.1244328941433118E-04  0.1064768083897176E-03  0.5214564385903984E-03  0.2244418006327928E-02  0.7643870225812702E-02  0.2309725812392218E-01  0.5705404158412618E-01  0.1101810028400145E+00  0.1681456363281898E+00  0.1456131225348865E+00 -0.1326478033324399E+01 -0.5777111852515276E-01  0.1148484494761529E+01
+ c 1.13   0.2573868700697458E-04  0.9529493284161405E-04  0.9882989755592799E-03  0.2054118608375228E-02  0.1411180752685703E-01  0.2114097526825479E-01  0.1239230800544907E+00  0.2894524123493659E-01  0.6571725648938993E+00 -0.7735083058880742E+00 -0.1967284734073034E+01  0.3805232630597954E+01 -0.2124396616438860E+01
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+! boron
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+!
+! carbon
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+!
+! nitrogen
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+!
+! oxygen
+ s   O     0.7004991846136260E+05  0.1053065242789563E+05  0.2398628562627221E+04  0.6816707551206819E+03  0.2234040291616830E+03  0.8086851179818932E+02  0.3150989180181341E+02  0.1297096513930961E+02  0.5490672244581361E+01  0.1972683195309521E+01  0.8897115768341627E+00  0.3676256525893447E+00  0.1493091289495334E+00
+ c 1.13   0.7611580646264509E-04  0.5893929682079722E-03  0.3079994597975961E-02  0.1270392438845806E-01  0.4376471533368292E-01  0.1245267849430766E+00  0.2731291905093116E+00  0.3962927073642742E+00  0.2666964567157238E+00  0.3663945290959700E-01 -0.4714114433574237E-02  0.2513248979161328E-02 -0.4224680460482983E-03
+ c 1.13  -0.1727805687553733E-04 -0.1340350499518832E-03 -0.7000407062130046E-03 -0.2914921194815861E-02 -0.1017228687249700E-01 -0.3041555551245866E-01 -0.7314108856937321E-01 -0.1377040372876344E+00 -0.1448139120542230E+00  0.1023458065888487E+00  0.4520472650606290E+00  0.4787939127073619E+00  0.1171444849215610E+00
+ c 1.13   0.2251480819060977E-04  0.1731252737935714E-03  0.9159442767509304E-03  0.3755754369060080E-02  0.1347851476313811E-01  0.3953783595967356E-01  0.1010101368210734E+00  0.1930789602633395E+00  0.2631589793533168E+00 -0.7349652726653580E+00 -0.1000256851826851E+01  0.1038533496323654E+01  0.4053863942722131E+00
+ c 1.13   0.3108374938978674E-04  0.2671871696925145E-03  0.1199401746902197E-02  0.6131439289172804E-02  0.1672804142659016E-01  0.7250307351526550E-01  0.1196374578598391E+00  0.4871622262033293E+00 -0.2570346151640786E-01 -0.2881615566802197E+01  0.3302462520189102E+01 -0.4989808786712773E+00 -0.7542117945492760E+00
+ c 1.13  -0.2994344109144336E-04 -0.4582320444869974E-03 -0.6556056627844517E-03 -0.1247867202221932E-01 -0.1301174340420264E-02 -0.1796158739751013E+00  0.9831728501640839E-01 -0.1692457343622658E+01  0.3352968703276144E+01 -0.2177745861551558E+01 -0.8013851320547174E+00  0.2792735381285756E+01 -0.1741029226582578E+01
+ c 1.13   0.1703596033836863E-04  0.4172200449187704E-03 -0.7855861830343501E-04  0.1229163357214812E-01 -0.1166342105567157E-01  0.1860340633258370E+00 -0.2407289643120235E+00  0.1911831113458904E+01 -0.4604767260594596E+01  0.7427148885732617E+01 -0.8396413612637907E+01  0.5966467101783381E+01 -0.2376680701861458E+01
+ p   O     0.1373270436515036E+03  0.3238032354793779E+02  0.1018959567099904E+02  0.3716634613364434E+01  0.1471553116191735E+01  0.5825356879960211E+00  0.2226713589245426E+00  0.7337056344363546E-01
+ c 1.8   0.1677029138469114E-02  0.1282322801198999E-01  0.5703166333968088E-01  0.1672427493643319E+00  0.3171486183632324E+00  0.3942328294471868E+00  0.2747191623355311E+00  0.3982393286219266E-01
+ c 1.8  -0.2378109477793100E-02 -0.1904927357158519E-01 -0.8150036884198097E-01 -0.2962561314614895E+00 -0.5927834029158975E+00  0.2213559292070354E+00  0.6731230577141503E+00  0.9759177657580372E-01
+ c 1.8   0.4415780557768583E-02  0.4258944062626640E-01  0.1926372772106580E+00  0.8271611632347206E+00 -0.4241168473468738E+00 -0.1009535322533121E+01  0.8662782690275219E+00  0.1267435849146712E+00
+ c 1.8   0.9440790735670321E-02  0.4334580480098398E-01  0.5453607728860300E+00  0.5197858303065174E+00 -0.2081748482794649E+01  0.2139978486162588E+01 -0.8259605920149156E+00 -0.2368498315044744E+00
+ c 1.8  -0.4804486677799424E-02 -0.7500919035030073E-02 -0.2958922445539077E+00  0.1325065939431395E+00  0.6800416749978305E+00 -0.1688137338920252E+01  0.2176732270206863E+01 -0.1565167355533077E+01
+ d   O     0.5004739499648053E+01  
+ c 1.1   1.E0
+ d   O     0.1881175551774639E+01  
+ c 1.1   1.E0
+ d   O     0.7832788939138629E+00  
+ c 1.1   1.E0
+ d   O     0.2977503692712489E+00
+ c 1.1   1.E0
+ f   O     0.3420201262626505E+01  
+ c 1.1   1.E0
+ f   O     0.1364371982833319E+01  
+ c 1.1   1.E0
+ f   O     0.5366376044736736E+00
+ c 1.1   1.E0
+ g   O     0.2769012939925176E+01  
+ c 1.1   1.E0
+ g   O     0.1018462676610071E+01
+ c 1.1   1.E0
+!
+! fluorine
+ s   F     0.1004661750740295E+06  0.1521715650185339E+05  0.3410316413018424E+04  0.9412704993518278E+03  0.3014278930190047E+03  0.1076541354034676E+03  0.4160184324242164E+02  0.1701218881792715E+02  0.7200264925114903E+01  0.2707528430016866E+01  0.1169419755110375E+01  0.4690409055469932E+00  0.1848633883061783E+00
+ c 1.13  -0.6144644355031676E-04 -0.4751955591813507E-03 -0.2580188446127530E-02 -0.1110794067217084E-01 -0.3934644103576357E-01 -0.1146557021824348E+00 -0.2607152811486804E+00 -0.4035992563659823E+00 -0.3084498642699507E+00  0.2260544299482087E-01  0.2776244306703422E+00  0.2823748685870206E+00  0.6388202345189922E-01
+ c 1.13   0.2604549011264941E-04  0.2013874638565502E-03  0.1092916055513566E-02  0.4682956223890647E-02  0.1643670862842934E-01  0.4651056437679377E-01  0.9866090530999662E-01  0.1211477655155605E+00  0.3936643928280970E-01  0.9933557449131922E-01  0.3765348789319743E+00  0.3920120076390414E+00  0.8732782122047113E-01
+ c 1.13   0.1958589599627587E-04  0.1497520599700275E-03  0.8304933207309954E-03  0.3496788112363872E-02  0.1309426238587167E-01  0.3830869655859107E-01  0.1027694319866711E+00  0.1900966738228022E+00  0.2833749089139180E+00 -0.7008827122067981E+00 -0.1040214386774338E+01  0.1059762906189742E+01  0.3795117625676442E+00
+ c 1.13   0.2701695006184588E-04  0.2298872429534394E-03  0.1116418893126498E-02  0.5558813130395916E-02  0.1722433036268725E-01  0.6721158287777802E-01  0.1317413345289159E+00  0.4632725448189186E+00  0.6605615844591482E-01 -0.2807024362443501E+01  0.3071750565254197E+01 -0.4287679674453329E+00 -0.7427167504537515E+00
+ c 1.13  -0.2316704044094657E-04 -0.3919820809315985E-03 -0.5878396552650786E-03 -0.1132571457780385E-01 -0.1781325652560602E-02 -0.1689876018471632E+00  0.8421942270204752E-01 -0.1677036234772061E+01  0.3336750292637802E+01 -0.2025665314787781E+01 -0.9401477534058696E+00  0.2737233657670820E+01 -0.1705552103821340E+01
+ c 1.13   0.1024026725837126E-04  0.3749694244356262E-03 -0.9307104651721456E-04  0.1156583833883200E-01 -0.1256918217456713E-01  0.1863059385469278E+00 -0.2381060928930841E+00  0.1991166788408989E+01 -0.4864038881301636E+01  0.7199331330769854E+01 -0.7583606095350629E+01  0.5363040870234103E+01 -0.2171579833311485E+01
+ p   F     0.1863348354032049E+03  0.4368183057615434E+02  0.1384756316051455E+02  0.5070145266978452E+01  0.1990957201077851E+01  0.7747440438872959E+00  0.2861234006148125E+00  0.9174530144461031E-01
+ c 1.8  -0.1574980912561128E-02 -0.1228589303570858E-01 -0.5499937359193660E-01 -0.1641004114004314E+00 -0.3152752843526637E+00 -0.3963707191403140E+00 -0.2838908292171445E+00 -0.4400173784341680E-01
+ c 1.8  -0.2326692534148043E-02 -0.1890197993929948E-01 -0.8320870133805848E-01 -0.2999336457114148E+00 -0.5853761620993019E+00  0.2187715771008262E+00  0.6601263633289892E+00  0.1003751886978238E+00
+ c 1.8   0.4187834814704579E-02  0.4273720503650541E-01  0.1883667336928944E+00  0.8418050836641905E+00 -0.4605275341135180E+00 -0.9460283105143233E+00  0.8343145580268158E+00  0.1160365355425432E+00
+ c 1.8  -0.9299681013507149E-02 -0.3948066769216134E-01 -0.5500932129683543E+00 -0.4915094352287305E+00  0.2023699703547139E+01 -0.2089166797874035E+01  0.8339937069551270E+00  0.2035145291635842E+00
+ c 1.8   0.4705798826466041E-02  0.3984666568871485E-02  0.2940096782815126E+00 -0.1609657789849968E+00 -0.5690352056955562E+00  0.1489146610550313E+01 -0.2007620354016774E+01  0.1521268905717881E+01
+ d   F     0.6725211411451823E+01  
+ c 1.1   1.E0
+ d   F     0.2528175379977867E+01  
+ c 1.1   1.E0
+ d   F     0.1043458574047574E+01  
+ c 1.1   1.E0
+ d   F     0.3767665159303690E+00
+ c 1.1   1.E0
+ f   F     0.4709190364072413E+01  
+ c 1.1   1.E0
+ f   F     0.1836254495985592E+01  
+ c 1.1   1.E0
+ f   F     0.7003850160839488E+00
+ c 1.1   1.E0
+ g   F     0.3713704195364928E+01  
+ c 1.1   1.E0
+ g   F     0.1302477404444880E+01
+ c 1.1   1.E0
+!
+! neon
+ s   NE    0.1641651748945715E+06  0.2439842885896772E+05  0.5497632048927817E+04  0.1536510697669017E+04  0.4927644304231674E+03  0.1750487300186464E+03  0.6718572630242886E+02  0.2736523173415504E+02  0.1165050467487338E+02  0.4967482974530478E+01  0.2026424990676771E+01  0.8100227237028674E+00  0.3122226979896486E+00
+ c 1.13  -0.2790276075957966E-04 -0.2200450411907050E-03 -0.1171755392556294E-02 -0.4981727411671684E-02 -0.1792744547921135E-01 -0.5381335792300647E-01 -0.1267837023329375E+00 -0.2030336070452901E+00 -0.1467256204686049E+00 -0.5456627644171923E-01 -0.2363771882701763E+00 -0.3602771891040504E+00 -0.1538175572646087E+00
+ c 1.13  -0.3863520562386844E-04 -0.3038702904209767E-03 -0.1619980116430189E-02 -0.6918669021768806E-02 -0.2500114418478623E-01 -0.7627808095646456E-01 -0.1875347886943489E+00 -0.3343407558651555E+00 -0.3450678830337734E+00 -0.7733710864762276E-01  0.2700925843068173E+00  0.4132885727148640E+00  0.1776794005845801E+00
+ c 1.13   0.1425624042475858E-04  0.1116876872025058E-03  0.6002889101509660E-03  0.2545587309119989E-02  0.9503144204670714E-02  0.2921048681482180E-01  0.8064551743055114E-01  0.1648664094891672E+00  0.2924105123794245E+00 -0.1534048068320578E+00 -0.1419913638298892E+01  0.5441515039755604E+00  0.7790057779015531E+00
+ c 1.13   0.2167395247425317E-04  0.1490962532994255E-03  0.9938614854080486E-03  0.2999248167072142E-02  0.1674913768319898E-01  0.3358135471026453E-01  0.1634957240949553E+00  0.1808173580067444E+00  0.8764972332871065E+00 -0.2590614206634239E+01  0.1065153814155105E+01  0.1476262120929462E+01 -0.1374609126439549E+01
+ c 1.13   0.1971053993139281E-04  0.2305433938724974E-03  0.6129672386694164E-03  0.6943835965277896E-02  0.5122933900493518E-02  0.9879445046125419E-01  0.1333088187276842E-01  0.9802622803456836E+00 -0.9014974518992926E+00 -0.2114622928693517E+01  0.4739777664750889E+01 -0.4450494074103400E+01  0.1946596410276920E+01
+ c 1.13  -0.1886451987363575E-04 -0.4695739914466425E-03 -0.8906991219520406E-03 -0.1069808930650427E-01 -0.8818797115049975E-02 -0.1857729375719877E+00 -0.4511631987137388E-01 -0.2247242433719399E+01  0.6299011224837601E+01 -0.7574115287444311E+01  0.5964321911594208E+01 -0.3463241670368428E+01  0.1164981674853321E+01
+ p   NE    0.3021008660326495E+03  0.7136628500489527E+02  0.2275729362466261E+02  0.8430704253151244E+01  0.3401535153228081E+01  0.1393876586138006E+01  0.5481863385698243E+00  0.2036100004784170E+00
+ c 1.8  -0.1020939735602931E-02 -0.8251317997588001E-02 -0.3877136947138494E-01 -0.1232136884570110E+00 -0.2577118341625115E+00 -0.3641994303080461E+00 -0.3384288698574973E+00 -0.1421715289899605E+00
+ c 1.8  -0.1576221176344340E-02 -0.1271263808791794E-01 -0.6189895702092126E-01 -0.2121875416501700E+00 -0.5404700318734933E+00 -0.1522694608875891E+00  0.6300613618772994E+00  0.3260406684047356E+00
+ c 1.8   0.2599628308808925E-02  0.2917610716935330E-01  0.1208714120838951E+00  0.6553602639699160E+00  0.2532861747547693E+00 -0.1347256348167608E+01  0.4765012831472374E+00  0.4196070725602455E+00
+ c 1.8   0.4751759130294638E-02  0.3941224895542750E-01  0.2953944357463157E+00  0.1075001473561574E+01 -0.2179226430356497E+01  0.1302853011758341E+01  0.2844343330557725E+00 -0.6919845826071152E+00
+ c 1.8   0.2088078784490333E-01 -0.1605693394646347E-01  0.1355331057152372E+01 -0.1614305056584640E+01  0.3935996081894783E+00  0.1058695175101547E+01 -0.1642567927493828E+01  0.1023001225545846E+01
+ d   NE    0.9713380513682672E+01  
+ c 1.1  1.E0
+ d   NE    0.3737919477928347E+01  
+ c 1.1  1.E0
+ d   NE    0.1614348704126984E+01  
+ c 1.1  1.E0
+ d   NE    0.6115775000110091E+00
+ c 1.1  1.E0
+ f   NE    0.7009788944034160E+01  
+ c 1.1  1.E0
+ f   NE    0.2871997685965463E+01  
+ c 1.1  1.E0
+ f   NE    0.1127776028952432E+01
+ c 1.1  1.E0
+ g   NE    0.5331575874798089E+01  
+ c 1.1  1.E0
+ g   NE    0.1898691586299534E+01
+ c 1.1  1.E0
+!
+! sodium
+ s   NA    0.9640860100362182E+06  0.1474278269102420E+06  0.3324770271429012E+05  0.9192471554634803E+04  0.2863960181022296E+04  0.9661774249110236E+03  0.3469464271936533E+03  0.1316926395733487E+03  0.5259919927303326E+02  0.2196146541509394E+02  0.9358390242159357E+01  0.3078851905028901E+01  0.1247536375629684E+01  0.4920885647855670E+00  0.6101769684236399E-01  0.2499536668852956E-01  0.7751169574818551E-02
+ c 1.17   0.6370374529199991E-05  0.4877335503123315E-04  0.2631494755775206E-03  0.1162105589762862E-02  0.4574832728486330E-02  0.1632834948685294E-01  0.5230766100253930E-01  0.1421526382070843E+00  0.2984209571308530E+00  0.3952300090955843E+00  0.2235508340908180E+00  0.2150645028132303E-01 -0.2842341307000135E-02  0.1064691090314026E-02 -0.3282376197397044E-04  0.3773825265940751E-03 -0.4861803245121125E-04
+ c 1.17  -0.1548498016672768E-05 -0.1194147907595101E-04 -0.6378332146758901E-04 -0.2857570528800695E-03 -0.1114093219220034E-02 -0.4056032479519822E-02 -0.1307633471644575E-01 -0.3811912207494773E-01 -0.8820989891049508E-01 -0.1614290389250547E+00 -0.1230716379046509E+00  0.2686280493736266E+00  0.5853442437520134E+00  0.2980694483690854E+00  0.7258701558234441E-02 -0.3705949124649634E-02  0.9788040301322550E-03
+ c 1.17   0.2442661338294453E-06  0.1762474449454930E-05  0.9593763661670486E-05  0.4218972858503772E-04  0.1686596515044616E-03  0.6002408227463645E-03  0.1978970396995647E-02  0.5734059772072219E-02  0.1349034294706662E-01  0.2426063347746890E-01  0.2101259088706886E-01 -0.5077344436871484E-01 -0.1105494683109818E+00 -0.1739774230394421E+00  0.5952323029365235E+00  0.4939852966686221E+00  0.1132380045175445E-01
+ c 1.17   0.2679079197802554E-06  0.2203002312613965E-05  0.1090736841968074E-04  0.5177296644840260E-04  0.1842341446528457E-03  0.7563940914753043E-03  0.2286812103742648E-02  0.7421971659118191E-02  0.1549583918839437E-01  0.3935744858611914E-01  0.2604299720222675E-01 -0.6489701867154930E-01 -0.2365485539332873E+00 -0.6261954689316364E-01  0.2008060057206810E+01 -0.1881451705360927E+01 -0.5960444745581152E-01
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+ c 1.17   0.3726495580268928E-06 -0.2181768221885245E-04 -0.6079594119474928E-04 -0.1318883740272113E-03 -0.1025575955239449E-03 -0.5816081068147311E-02 -0.4704075895973132E-02 -0.1608172962375910E-01  0.9696531280432798E-01  0.1007650637911836E-01  0.4776702832022791E+00 -0.1918072184649841E+01  0.2122271238247512E+01 -0.7132373436278503E+00 -0.1203156619553462E+01  0.2390813008311034E+01 -0.1682359583522705E+01
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+!
+! magnesium
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+!
+! aluminium
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+ c 1.17   0.7475062906472658E-05  0.4249419152546114E-04  0.3476659307890177E-03  0.1012511752950544E-02  0.4852151790205861E-02  0.9374599031785924E-02  0.5114587017106390E-01  0.5947341607652654E-01  0.3184141985902077E+00 -0.1080523284663230E+00  0.1585486793388002E+00 -0.3694972791690963E+01  0.7000165236133659E+01 -0.6806723439139481E+01  0.3422829126893561E+01  0.4976511588067064E+00 -0.1042856567631044E+01
+ c 1.17  -0.7236842777193034E-05 -0.6143564788204651E-04 -0.2166425769107925E-03 -0.1661028070684869E-02 -0.8378404735492216E-03 -0.2132664459407878E-01 -0.8807952774150463E-02 -0.1917023046907682E+00 -0.4894611235919277E-02 -0.6323565940047265E+00  0.2719512921314741E+01 -0.2562922674122209E+01 -0.7618599748097664E+00  0.5362891844945762E+01 -0.8268343383963511E+01  0.7139530939427159E+01 -0.3117526073887252E+01
+ p   AR    0.5253450348709679E+04  0.1249665896806727E+04  0.4088304040634756E+03  0.1568162263369004E+03  0.6588635802479303E+02  0.2928984716781209E+02  0.1343830826876757E+02  0.6262608430479872E+01  0.2952399875689949E+01  0.1311274519722510E+01  0.5931716354942687E+00  0.2568371438416897E+00  0.1052836696350012E+00
+ c 1.13  -0.1916406214191017E-05 -0.1825095142057977E-04 -0.9608504877167352E-04 -0.4796094679259902E-03 -0.1716253375022904E-02 -0.6180100533847077E-02 -0.1363145473195670E-01 -0.2747749395419203E-01  0.5954454644909793E-02  0.2122473066961691E+00  0.4164450206383345E+00  0.3870919228838306E+00  0.1328101489416339E+00
+ c 1.13   0.8686949668471153E-04  0.7587284293142170E-03  0.4227160175070293E-02  0.1779477030665259E-01  0.6007625001589318E-01  0.1599915627602127E+00  0.3102246271469467E+00  0.4003883338138871E+00  0.2528804096989438E+00 -0.5947846110758929E-02 -0.1067809979887980E+00 -0.9756841373067521E-01 -0.3408077751200046E-01
+ c 1.13   0.3319769523162516E-04  0.2747063317452615E-03  0.1630230675895005E-02  0.6532374728013129E-02  0.2377981935104008E-01  0.6224903559635986E-01  0.1353391986777325E+00  0.1486788291871373E+00  0.1345499735168028E+00 -0.7496917902113434E+00 -0.5287058439501381E+00  0.7963920823816658E+00  0.3505657967933263E+00
+ c 1.13   0.4597223257039052E-04  0.5527476898484074E-03  0.2291318002702332E-02  0.1327420790462227E-01  0.3402873459791777E-01  0.1354785352176565E+00  0.1864327082740849E+00  0.3696005779601887E+00 -0.4629224854628995E+00 -0.1487471698295958E+01  0.2131971030730185E+01 -0.5111425384616355E+00 -0.5075520655035993E+00
+ c 1.13   0.5928495713911634E-04  0.1028047244979136E-02  0.2935081308133039E-02  0.2515136519188872E-01  0.4833754949295684E-01  0.2800016201177920E+00  0.1878485603287440E+00  0.7127518878262376E+00 -0.2963909765089002E+01  0.3300863770911559E+01 -0.1488278026963612E+01 -0.4134485791560292E+00  0.7153258205838680E+00
+ c 1.13   0.1555129163329804E-03 -0.4693422419974638E-04  0.7730466116135253E-02  0.5948893379904992E-03  0.1233883775036894E+00  0.4144195045308747E-01  0.7259788555474141E+00 -0.1230201897286449E+01 -0.1479422175717990E+00  0.2394639626421744E+01 -0.3829464919248152E+01  0.3566700904652747E+01 -0.1777497828779703E+01
+ d   AR    0.6228993296442153E+01  
+ c 1.1  1.E0
+ d   AR    0.1550234394235140E+01  
+ c 1.1  1.E0
+ d   AR    0.7085454016221069E+00  
+ c 1.1  1.E0
+ d   AR    0.2980577917581594E+00
+ c 1.1  1.E0
+ f   AR    0.1568234603142479E+01  
+ c 1.1  1.E0
+ f   AR    0.8747070073872221E+00  
+ c 1.1  1.E0
+ f   AR    0.3973175396448561E+00
+ c 1.1  1.E0
+ g   AR    0.1546460023769313E+01  
+ c 1.1  1.E0
+ g   AR    0.6719184420582704E+00
+ c 1.1  1.E0
+
+ }
diff --git a/lib/basis_sets/mpro/aug-sigmatz0.1.mpro b/lib/basis_sets/mpro/aug-sigmatz0.1.mpro
new file mode 100755
index 00000000..cda6c008
--- /dev/null
+++ b/lib/basis_sets/mpro/aug-sigmatz0.1.mpro
@@ -0,0 +1,429 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M.                                          ! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: aug-sigmaTZ0
+! Description: aug-sigmaTZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+                                                                                                                     spherical
+basis = { !aug sigma TZ
+!
+! hydrogen
+ s   H     0.8933086102295545E+02  0.1344252680935932E+02  0.3065737660485271E+01  0.8666885064015791E+00  0.2707400973235752E+00  0.9006787268885898E-01  0.1982308939526702E-01
+ c 1.7   0.1817629789678915E-02  0.1397751174882730E-01  0.6807523760494347E-01  0.2406349048721795E+00  0.5130723039987356E+00  0.3050771333008930E+00  0.2147728182440418E-02
+ c 1.7   0.6781116941357865E-02  0.4914355036930342E-01  0.2492563087019447E+00  0.7896581517558050E+00 -0.1564178674320870E+00 -0.7662931071133607E+00 -0.1407145398028111E-01
+ c 1.7  -0.1565395366761627E-01 -0.1418231243973801E+00 -0.1219899441395655E+00  0.1632128306118788E+01 -0.2702255755988585E+01  0.1530879933821736E+01  0.2048276011221377E+00
+ c 1.7  -0.2317267559632887E-01 -0.1984737649763757E+00 -0.3473530915193162E+00  0.1174764180807474E+01 -0.1930599430831396E+01  0.2117935223830294E+01 -0.1482062725757215E+01
+ p   H     0.1439907489040533E+01 
+ c 1.1  1.E0
+ p   H     0.4152926406181078E+00 
+ c 1.1  1.E0
+ p   H     0.1063151217375690E+00
+ c 1.1  1.E0
+ d   H     0.1180095439349173E+01 
+ c 1.1  1.E0
+ d   H     0.2870843306985530E+00
+ c 1.1  1.E0
+!
+! helium
+ s   HE    0.4835008333638755E+03  0.7274629198125450E+02  0.1660940587997865E+02  0.4722611809326712E+01  0.1519986227183575E+01  0.5166264248866916E+00  0.1806097957247524E+00
+ c 1.7   0.1049783997991370E-02  0.8006990421863203E-02  0.3953708685334637E-01  0.1356942684702176E+00  0.3144928089992593E+00  0.4442960629189571E+00  0.2291938216328450E+00
+ c 1.7   0.1603778059286919E-02  0.1317177555662557E-01  0.6967798464887361E-01  0.3899558235269273E+00  0.7325870397486142E+00 -0.5300927853537569E+00 -0.5794173049420743E+00
+ c 1.7   0.2611504832425113E-02  0.2156991212195710E-01  0.2207082053750198E+00  0.1220623272211369E+01 -0.1427099672994355E+01 -0.2502625400102908E+00  0.8017100651974453E+00
+ c 1.7  -0.9056783915807705E-02  0.1292166147197965E-01 -0.1287670918890712E+01  0.1093230158582812E+01  0.6316650976027782E+00 -0.1830153070741762E+01  0.1200255026392564E+01
+ p   HE    0.5645020796633244E+01  
+ c 1.1   1.E0
+ p   HE    0.5645020796633244E+01  0.1663515074393678E+01  
+ c 1.1   1.E0
+ p   HE    0.5539805671764799E+00
+ c 1.1   1.E0
+ d   HE    0.4073652534434899E+01  
+ c 1.1   1.E0
+ d   HE    0.1219959355773404E+01
+ c 1.1   1.E0
+!
+! lithium
+ s   LI    0.3496858961279228E+04  0.5245643166128153E+03  0.1195409781972896E+03  0.3390134377366059E+02  0.1099459048681534E+02  0.3857558536728545E+01  0.1412696063066148E+01  0.5286684045286049E+00  0.7910370373501055E-01  0.3058440050245017E-01  0.9248770649124067E-02
+ c 1.11   0.2371288964606678E-03  0.1835511475451001E-02  0.9466112597631322E-02  0.3776484004453146E-01  0.1179929487990135E+00  0.2713422400320702E+00  0.3896102727195979E+00  0.1918867381888339E+00  0.1541341769969719E+00  0.1603209546811228E+00  0.6190736528209092E-02
+ c 1.11   0.1130282851765511E-03  0.8758878999124413E-03  0.4528387933982073E-02  0.1812689234871232E-01  0.5736691273537300E-01  0.1357803611698958E+00  0.2174933401623295E+00  0.1936882699751563E+00 -0.4860877807926892E+00 -0.5495618993272883E+00 -0.1721657805606360E-01
+ c 1.11   0.1842682519195108E-03  0.1389387729926330E-02  0.7493032596606075E-02  0.2716668165688160E-01  0.8749163942005730E-01  0.1387913644653701E+00  0.8170458436722527E-01 -0.7854426915055296E+00  0.1789058957561608E+01 -0.1078796510653049E+01 -0.5428803567207234E+00
+ c 1.11  -0.4395092763903296E-03 -0.3274381302054926E-02 -0.1791448465334404E-01 -0.6436027064701443E-01 -0.2180865739326290E+00 -0.3643167419752582E+00 -0.4513307728109949E+00  0.1184303848797855E+01  0.4765219124494409E+00 -0.1084400556939664E+01  0.4239174579669651E+00
+ c 1.11   0.2344900260467681E-03  0.1801144421094429E-02  0.9552569753424266E-02  0.3566744264870755E-01  0.1109667037582924E+00  0.1947736225275434E+00  0.1175646241526055E+00 -0.8362678158011577E+00  0.2069943892319619E+01 -0.2980282269592593E+01  0.1797526953217507E+01
+ p   LI    0.1284705138757108E+02  0.2947183651626680E+01  0.8565592256401318E+00  0.2712298462893987E+00  0.1041851738095943E+00  0.4142263894647114E-01  0.1674501033769539E-01
+ c 1.7   0.1113228301007514E-02  0.7153692103630655E-02  0.2873457112417386E-01  0.9844775930297490E-01  0.2822266712864797E+00  0.5173847154514200E+00  0.2460708217711640E+00
+ c 1.7   0.2754608343590179E-02  0.1998377389049370E-01  0.4991414863599017E-01  0.1877215225559709E+00  0.8238558954980642E+00 -0.2756787244187015E+00 -0.7274532130789024E+00
+ c 1.7   0.1391661791632624E-01  0.9206033637259994E-01  0.5101191322537124E+00  0.8164937786080453E+00 -0.1032631275904244E+01 -0.2154866096512782E-01  0.4016217371371000E+00
+ c 1.7  -0.8841756868125989E-02 -0.6173631845724629E-01 -0.4616342538050031E-01  0.9845210821126090E+00 -0.2576300327337784E+01  0.3179052940098626E+01 -0.1791279375272937E+01
+ d   LI    0.1689004372804009E+00  
+ c 1.1   1.E0
+ d   LI    0.6295172846526213E-01  
+ c 1.1   1.E0
+ d   LI    0.2058370405180079E-01
+ c 1.1   1.E0
+ f   LI    0.2338098254871193E+00  
+ c 1.1   1.E0
+ f   LI    0.1153067202849074E+00
+ c 1.1   1.E0
+!
+! beryllium
+ s   BE    0.7021308978531169E+04  0.1047203421398114E+04  0.2381242338380802E+03  0.6743148505489232E+02  0.2197138626700448E+02  0.7839238085354468E+01  0.2960576837519981E+01  0.1151115277073581E+01  0.2797722716594123E+00  0.1261264543767259E+00  0.4917667902073811E-01
+ c 1.11   0.2301729785142763E-03  0.1792370744400426E-02  0.9299786240426614E-02  0.3739189028186323E-01  0.1183706355872596E+00  0.2790230760301032E+00  0.4256924575732363E+00  0.2713703191979619E+00  0.2105443261330425E-01 -0.8023087425443186E-02  0.1839428077835450E-02
+ c 1.11  -0.4155290489376958E-04 -0.3271483528306728E-03 -0.1710830753778629E-02 -0.6889564513885064E-02 -0.2289960298586030E-01 -0.5713009455157301E-01 -0.1135569681861422E+00 -0.1369599713866463E+00  0.1659140746996439E+00  0.5534318018556896E+00  0.4012629636762297E+00
+ c 1.11   0.5961376691973712E-04  0.4278264838511957E-03  0.2192735496361608E-02  0.9508466810142918E-02  0.2882271686765933E-01  0.8532435126297519E-01  0.1420089767162627E+00  0.2366835373661887E+00 -0.1101235201322877E+01 -0.4453994860822980E+00  0.1312639899938614E+01
+ c 1.11   0.6134546485084223E-04  0.5621108865842464E-03  0.3901969405299681E-02  0.8821856208313616E-02  0.6225465509434178E-01  0.5351225192192190E-01  0.4401795865188562E+00 -0.1371950661544498E+00 -0.2920988987719402E+01  0.4388594459686824E+01 -0.2086487998328607E+01
+ c 1.11  -0.7895735897472141E-03 -0.5482076432687306E-02 -0.2649580716990462E-01 -0.1210364740977529E+00 -0.2976390523007748E+00 -0.7692174551254156E+00  0.3690745998385213E+00  0.1439835744361446E+01 -0.2445889599605250E+01  0.2239940671923719E+01 -0.7746844323618325E+00
+ p   BE    0.2597719399301602E+02  0.5874980834740960E+01  0.1725940795246675E+01  0.5929750124381816E+00  0.2373523558876986E+00  0.9976560024213514E-01  0.4045062430503679E-01
+ c 1.7  -0.1562901826083178E-02 -0.1136808651325382E-01 -0.4670170193780908E-01 -0.1472056352033940E+00 -0.3265966041220322E+00 -0.4512108426581984E+00 -0.2181278692571430E+00
+ c 1.7  -0.7024343001493176E-03 -0.6148701331218765E-02  0.8660715478836846E-02 -0.8239316844365663E-01 -0.8561089495912363E+00  0.1879943225944986E+00  0.8871128645282585E+00
+ c 1.7  -0.8548773979759004E-02 -0.6229909257359768E-01 -0.4480194151412287E+00 -0.8225166605379424E+00  0.6552075769781878E+00  0.5704557222801467E+00 -0.5877663584857931E+00
+ c 1.7  -0.1540485210060550E-01 -0.5313980100309125E-01 -0.9218444072686841E+00  0.6194977132658348E+00  0.1090066332323763E+01 -0.2116007393360411E+01  0.1273287007564995E+01
+ d   BE    0.6871925100961096E+00  
+ c 1.1  1.E0
+ d   BE    0.2473676663517306E+00  
+ c 1.1  1.E0
+ d   BE    0.9214562322384010E-01
+ c 1.1  1.E0
+ f   BE    0.3779645448423632E+00  
+ c 1.1  1.E0
+ f   BE    0.1896055786272371E+00
+ c 1.1  1.E0
+!
+! boron
+ s   B     0.1037515109470865E+05  0.1558256203791535E+04  0.3557266873836633E+03  0.1008739892899950E+03  0.3295402032143375E+02  0.1184968648038874E+02  0.4546005730040467E+01  0.1798202630518334E+01  0.4335954676674977E+00  0.1686507298770930E+00  0.6116798315945175E-01
+ c 1.11  -0.2492404052948647E-03 -0.1923643717980904E-02 -0.9941059757132149E-02 -0.3991449181017261E-01 -0.1252721701082109E+00 -0.2899862105514836E+00 -0.4219888972503979E+00 -0.2485699838469628E+00 -0.2105872925292372E-01 -0.4770502021609270E-02 -0.4567167992183098E-02
+ c 1.11  -0.5458229793880605E-04 -0.4176070954175870E-03 -0.2195892883851631E-02 -0.8774882927801438E-02 -0.2923301661388085E-01 -0.7122719078666576E-01 -0.1413008333801711E+00 -0.1324638763828596E+00  0.3089279563349001E+00  0.6204678480181982E+00  0.2075258625796962E+00
+ c 1.11   0.6532932248745484E-04  0.5006778014995616E-03  0.2676684267323722E-02  0.1049111353905184E-01  0.3694340838848030E-01  0.8778039218564247E-01  0.1976820985618748E+00  0.1768730298020257E+00 -0.1501982694741731E+01  0.4940264318949285E+00  0.8079445039303291E+00
+ c 1.11   0.1004433717581719E-03  0.4734413990505451E-03  0.4745523439368633E-02  0.6976527481088743E-02  0.7821233603653222E-01  0.1224850474912436E-01  0.6767955692775095E+00 -0.7056882883496496E+00 -0.1512373380003094E+01  0.3066334180750831E+01 -0.1872410600907740E+01
+ c 1.11   0.1953336120325970E-03  0.2240839647478669E-03  0.1023203391558767E-01 -0.6938658371262572E-02  0.1879823189477546E+00 -0.2546456581665136E+00  0.2005562674152848E+01 -0.3371552340080200E+01  0.3484959179252213E+01 -0.3046754220563360E+01  0.1219126342168610E+01
+ p   B     0.2397282702488327E+02  0.5449199274315541E+01  0.1607607897829435E+01  0.5594965090457231E+00  0.2100549620554743E+00  0.7664770905402080E-01  0.2020192968404507E-01
+ c 1.7  -0.4547610838040377E-02 -0.2996236030615780E-01 -0.1204501589286640E+00 -0.2971253366296195E+00 -0.4495405853162167E+00 -0.3158961317506467E+00 -0.1924113955054278E-01
+ c 1.7  -0.5949856162866893E-02 -0.3901379740975804E-01 -0.1463254622643640E+00 -0.6736956252992793E+00 -0.3350509289299165E-01  0.8590112362778889E+00  0.5511607477624329E-01
+ c 1.7  -0.1731960047478230E-01 -0.1268693487424736E+00 -0.7429627063269706E+00 -0.1076191698167188E+00  0.1296032539309658E+01 -0.8845045976774085E+00 -0.8413406712334860E-01
+ c 1.7  -0.6839273902970124E-02 -0.5132518137963656E-01 -0.3570186271608283E+00  0.4175953254869789E+00  0.2444218528334784E+00 -0.1047880462583876E+01  0.1264101584196878E+01
+ d   B     0.9280567083964663E+00  
+ c 1.1   1.E0
+ d   B     0.3108672536508144E+00  
+ c 1.1   1.E0
+ d   B     0.1040389481577669E+00
+ c 1.1   1.E0
+ f   B     0.7058034346308516E+00  
+ c 1.1   1.E0
+ f   B     0.2306954859277316E+00
+ c 1.1   1.E0
+!
+! carbon
+ s   C     0.1540231855147751E+05  0.2311093763101198E+04  0.5255723564161653E+03  0.1489112086191426E+03  0.4863114790908988E+02  0.1750264292663217E+02  0.6746848487958458E+01  0.2692676839112904E+01  0.7038291203057765E+00  0.2727527227845837E+00  0.1008768430179972E+00
+ c 1.11   0.2433892078696760E-03  0.1884411463145832E-02  0.9780695646673186E-02  0.3935903314979233E-01  0.1244432007012988E+00  0.2906928949320026E+00  0.4228176628558017E+00  0.2512646059481367E+00  0.1837415123210134E-01 -0.4745708936711042E-02  0.1252267586927282E-02
+ c 1.11  -0.5209018127725975E-04 -0.3995657031427659E-03 -0.2108758348584490E-02 -0.8452037680192480E-02 -0.2842884375400997E-01 -0.7071703738353041E-01 -0.1429248461316796E+00 -0.1295642427814429E+00  0.2968478434103844E+00  0.6055541842758232E+00  0.2412228959981432E+00
+ c 1.11   0.6654779359428276E-04  0.5137670878561585E-03  0.2746178250195277E-02  0.1094726567707490E-01  0.3809102838323293E-01  0.9426171623027149E-01  0.2081826322973021E+00  0.1911634820193394E+00 -0.1469358851337087E+01  0.3686999998789878E+00  0.8708732931836838E+00
+ c 1.11  -0.1214429283502657E-03 -0.5386907287975903E-03 -0.5757671467330207E-02 -0.7395879699573089E-02 -0.9863718459884674E-01 -0.4012649510115086E-02 -0.8541546732623500E+00  0.1018529752911878E+01  0.1226589898448141E+01 -0.2851825617725050E+01  0.1775483263043055E+01
+ c 1.11   0.2069913284033517E-03  0.2977389281637722E-03  0.1023696283542865E-01 -0.7254334595416860E-02  0.1919454019419552E+00 -0.2598139191436133E+00  0.1987142280409320E+01 -0.3523123034020311E+01  0.3885537827124213E+01 -0.3460339588729634E+01  0.1429642609291314E+01
+ p   C     0.4041558536567719E+02  0.9338198755087596E+01  0.2827543067551197E+01  0.1001753443860799E+01  0.3730074903637247E+00  0.1381658842436302E+00  0.4375816989254432E-01
+ c 1.7   0.4156809459906815E-02  0.2866271304109931E-01  0.1138017540521351E+00  0.2863462990605529E+00  0.4351394377875256E+00  0.3337247119785663E+00  0.4322957720856282E-01
+ c 1.7  -0.4916262388724865E-02 -0.3529365929355091E-01 -0.1237775488044164E+00 -0.5852686900548307E+00 -0.2211339101281455E+00  0.8779713661324581E+00  0.1446715871217700E+00
+ c 1.7  -0.1377595295345344E-01 -0.8492023129350365E-01 -0.5682317971878955E+00 -0.5016036426465094E+00  0.1502404561577274E+01 -0.7436804108415411E+00 -0.2394384964246677E+00
+ c 1.7   0.7560854771526493E-02  0.4266334187872266E-01  0.3751090984269761E+00 -0.1743153395030889E+00 -0.8189842399663841E+00  0.1662827686104821E+01 -0.1431447633868730E+01
+ d   C     0.1590742249227645E+01 
+ c 1.1   1.E0
+ d   C     0.5577302781689077E+00  
+ c 1.1   1.E0
+ d   C     0.1998864114081132E+00
+ c 1.1   1.E0
+ f   C     0.1161928958734304E+01  
+ c 1.1   1.E0
+ f   C     0.3967819821093261E+00
+ c 1.1   1.E0
+!
+! nitrogen
+ s   N     0.1495667884642780E+05  0.2276848811195773E+04  0.5214001245665502E+03  0.1474307976906138E+03  0.4788676409876605E+02  0.1724044772172498E+02  0.6765154381757350E+01  0.2815825324372922E+01  0.9136109121763473E+00  0.3457645602823186E+00  0.1320768003971651E+00
+ c 1.11   0.3711585344759041E-03  0.2819552606280040E-02  0.1451078247529177E-01  0.5781547579981840E-01  0.1749236101663601E+00  0.3615703803982040E+00  0.3964681040065610E+00  0.1405652902482512E+00  0.5825596274287404E-02  0.3440607085116742E-04  0.1402326400388569E-03
+ c 1.11  -0.8202276866833972E-04 -0.6202054985332008E-03 -0.3239272451963576E-02 -0.1302004243643793E-01 -0.4241109586900733E-01 -0.9815643398377319E-01 -0.1657508686166083E+00 -0.6687809151768563E-01  0.3701734969045105E+00  0.5792793286101238E+00  0.1963076626986955E+00
+ c 1.11  -0.1058771045025519E-03 -0.7883419554147019E-03 -0.4257333634585713E-02 -0.1650024937469887E-01 -0.5769300268249258E-01 -0.1265552938160689E+00 -0.2749095283869653E+00 -0.2861877131408608E-02  0.1496029005553003E+01 -0.5988685971697837E+00 -0.7376574999292358E+00
+ c 1.11  -0.1648075832647550E-03 -0.9215681145225619E-03 -0.7330684320937727E-02 -0.1692108080088101E-01 -0.1185907640925839E+00 -0.7968636472507659E-01 -0.9149687544002624E+00  0.1683751209856876E+01  0.2267396012425392E+00 -0.2228978039607645E+01  0.1660058729205067E+01
+ c 1.11  -0.1950614456045457E-03 -0.6570769094553201E-03 -0.9145339775255388E-02 -0.7458275826739765E-02 -0.1702635018673263E+00  0.9380984095920325E-01 -0.1602814379173454E+01  0.3824356320644688E+01 -0.4756355773573882E+01  0.4167166629783479E+01 -0.1813491119561549E+01
+ p   N     0.7220089329889433E+02  0.1700119285984821E+02  0.5188639863307663E+01  0.1800645911049731E+01  0.6486293941832538E+00  0.2264616475191672E+00  0.6917158754246212E-01
+ c 1.7   0.2939867934795674E-02  0.2119879066940293E-01  0.9119541773972276E-01  0.2568236642883032E+00  0.4371575925442265E+00  0.3795750819037277E+00  0.6236493604938269E-01
+ c 1.7  -0.3760285244903104E-02 -0.3097829596444842E-01 -0.1130336480691906E+00 -0.5195953637130120E+00 -0.3512131188872205E+00  0.8503069914578893E+00  0.1992963995928739E+00
+ c 1.7  -0.9379653347366611E-02 -0.6316603782128101E-01 -0.4131295241530581E+00 -0.7373828415265503E+00  0.1435534752157551E+01 -0.4914683269965197E+00 -0.3850532970483450E+00
+ c 1.7  -0.5690599424763870E-02 -0.3106651635385852E-01 -0.2889502685482916E+00 -0.1570027597821423E+00  0.1162258203216786E+01 -0.1773057174860369E+01  0.1381151869241387E+01
+ d   N     0.2447247829252100E+01 
+ c 1.1   1.E0
+ d   N     0.8399582755359388E+00
+ c 1.1   1.E0
+ d   N     0.2937819496254074E+00
+ c 1.1   1.E0
+ f   N     0.1645707921849352E+01
+ c 1.1   1.E0
+ f   N     0.5491220430287239E+00
+ c 1.1   1.E0
+!
+! oxygen
+ s   O     0.2665563743035960E+05  0.4053117987310506E+04  0.9311533504647176E+03  0.2651481199635222E+03  0.8685676191156907E+02  0.3147961395628594E+02  0.1227898945799429E+02  0.4970143587427717E+01  0.1425335144017234E+01  0.5514853179762449E+00  0.2021975598009441E+00
+ c 1.11  -0.2455410760008253E-03 -0.1867973701190283E-02 -0.9590685930891648E-02 -0.3852189164101884E-01 -0.1214925852566650E+00 -0.2819933175457558E+00 -0.4003935779810455E+00 -0.2320593573712137E+00 -0.5175539710568693E-01 -0.6098779731368838E-01 -0.3053812164380053E-01
+ c 1.11  -0.8480730669150905E-04 -0.6424612839306034E-03 -0.3334645839506128E-02 -0.1340392940397805E-01 -0.4418745342749708E-01 -0.1084479094975723E+00 -0.1974295623632068E+00 -0.1553117966470229E+00  0.2835214455240379E+00  0.5911226428645038E+00  0.2681593336729601E+00
+ c 1.11   0.7516907945740555E-04  0.5645490407151443E-03  0.2985814567825529E-02  0.1184326659838672E-01  0.4137612994434876E-01  0.1023434067581676E+00  0.2323813685233508E+00  0.1823099018948426E+00 -0.1428877489529896E+01  0.2641983099550692E+00  0.9161006006337511E+00
+ c 1.11   0.1212135347378706E-03  0.5828857617651433E-03  0.5610204655875400E-02  0.8939338569672573E-02  0.9501628809851487E-01  0.2600528162140875E-01  0.8370397959858819E+00 -0.1007344826476740E+01 -0.1277912327827892E+01  0.2892063317193719E+01 -0.1761912668123269E+01
+ c 1.11  -0.1863418944850081E-03 -0.2704029715843194E-03 -0.1004764400956294E-01  0.5463700732709263E-02 -0.1935919073892050E+00  0.2320723892061680E+00 -0.2023469517449115E+01  0.3823047941079078E+01 -0.4215732800412074E+01  0.3530951785932959E+01 -0.1402534261766599E+01
+ p   O     0.8043826949235063E+02  0.1880157916117657E+02  0.5804212515451924E+01  0.2068605267815461E+01  0.7632620905903310E+00  0.2732366429457738E+00  0.8716350930506110E-01
+ c 1.7  -0.4081856189888129E-02 -0.2915065467289596E-01 -0.1171911113506935E+00 -0.2851641118723919E+00 -0.4187176474839250E+00 -0.3443887871280854E+00 -0.6649802131889079E-01
+ c 1.7  -0.5810918122747083E-02 -0.4348271362961388E-01 -0.1755216981311376E+00 -0.5955240825117071E+00 -0.1206311765981721E+00  0.7756316247736775E+00  0.1670419453291267E+00
+ c 1.7   0.1329523815675512E-01  0.8058986580248405E-01  0.5695302828959703E+00  0.4225937154085494E+00 -0.1439925168013555E+01  0.7152663734553719E+00  0.2708149769289598E+00
+ c 1.7  -0.7399813556800831E-02 -0.3839249532328156E-01 -0.3634266792249313E+00  0.1580043109805990E+00  0.8233116511141747E+00 -0.1680867077648882E+01  0.1429261730629544E+01
+ d   O     0.3346154360654818E+01  
+ c 1.1   1.E0
+ d   O     0.1155763170519678E+01  
+ c 1.1   1.E0
+ d   O     0.4041780061127689E+00
+ c 1.1   1.E0
+ f   O     0.2353127693254737E+01  
+ c 1.1   1.E0
+ f   O     0.7878787348608559E+00
+ c 1.1   1.E0
+!
+! fluorine
+ s   F     0.3591922589416173E+05  0.5393772928694516E+04  0.1234645682421703E+04  0.3536668161501949E+03  0.1166755955306244E+03  0.4226820144493305E+02  0.1635784807341539E+02  0.6547685254218509E+01  0.1873575092111430E+01  0.7133965048099017E+00  0.2541093354374295E+00
+ c 1.11  -0.1711464178268518E-03 -0.1319075535807273E-02 -0.6793898160415672E-02 -0.2701748294042701E-01 -0.8721277312363965E-01 -0.2133041154995360E+00 -0.3542795355551087E+00 -0.2525033724266659E+00  0.2325865365704749E+00  0.5173725901150906E+00  0.2210951934442600E+00
+ c 1.11   0.1725238644391382E-03  0.1332670414088134E-02  0.6812796238506975E-02  0.2711588150112646E-01  0.8501826180712814E-01  0.2008929152722296E+00  0.2785404335542395E+00  0.1508500802722646E+00  0.1706027374735841E+00  0.3153864295871332E+00  0.1381491981160128E+00
+ c 1.11   0.7137152324021874E-04  0.5449896670380101E-03  0.2871473346679061E-02  0.1132565229565196E-01  0.3921741489067697E-01  0.1010813073741879E+00  0.2328752697255604E+00  0.1938097454318010E+00 -0.1422759569354432E+01  0.2767335752094198E+00  0.8974177475067984E+00
+ c 1.11   0.1139605196438891E-03  0.5565905321484856E-03  0.5417502248191897E-02  0.8150884951255861E-02  0.9098601268976868E-01  0.2628282799311383E-01  0.8258609744332766E+00 -0.9696191166589248E+00 -0.1264706897581726E+01  0.2803814040071534E+01 -0.1708939952645274E+01
+ c 1.11  -0.1748586705574718E-03 -0.2637256497593783E-03 -0.1001919932801533E-01  0.6676578643700073E-02 -0.1945043322123925E+00  0.2297242039620272E+00 -0.2004291084150719E+01  0.3764391066140876E+01 -0.4070528753066621E+01  0.3342316615615010E+01 -0.1321691709647430E+01
+ p   F     0.1075042910818474E+03  0.2509344407585114E+02  0.7769883387834464E+01  0.2764633166578439E+01  0.1016472599540326E+01  0.3571831998638212E+00  0.1112854709847078E+00
+ c 1.7  -0.3938606165288057E-02 -0.2866206280356820E-01 -0.1168834609705144E+00 -0.2832480181494355E+00 -0.4138455163262073E+00 -0.3508928863609410E+00 -0.7567815123173065E-01
+ c 1.7  -0.5827907931929485E-02 -0.4453452437123753E-01 -0.1858242787138877E+00 -0.5923765707162941E+00 -0.1086118839213098E+00  0.7503451843633777E+00  0.1783203315651206E+00
+ c 1.7   0.1334218120850762E-01  0.8060693859704053E-01  0.5898026245482096E+00  0.3804402236891390E+00 -0.1403672232096220E+01  0.7074650043324292E+00  0.2580580880533189E+00
+ c 1.7  -0.7286960411354757E-02 -0.3642502074807381E-01 -0.3649532554248687E+00  0.1934526049470845E+00  0.7484439148525766E+00 -0.1607601546674366E+01  0.1398366327964463E+01
+ d   F     0.4364530035845517E+01  
+ c 1.1   1.E0
+ d   F     0.1479980970547637E+01  
+ c 1.1   1.E0
+ d   F     0.4935288083984514E+00
+ c 1.1   1.E0
+ f   F     0.3227036734914714E+01  
+ c 1.1   1.E0
+ f   F     0.1060163420783761E+01
+ c 1.1   1.E0
+!
+! neon
+ s   NE    0.4838216823668594E+05  0.7249035262029450E+04  0.1650545886894637E+04  0.4677568770510937E+03  0.1526156666461471E+03  0.5492004286093863E+02  0.2120060443791829E+02  0.8476094268402935E+01  0.2560052098434938E+01  0.9998028454497977E+00  0.3580275466027085E+00
+ c 1.11  -0.1446435322529495E-03 -0.1123148395518509E-02 -0.5820256980289783E-02 -0.2359460809840417E-01 -0.7547331294342081E-01 -0.1807175207075062E+00 -0.2558541016696149E+00 -0.1398211722886698E+00 -0.1620680157794134E+00 -0.3386239785793831E+00 -0.1882863359046623E+00
+ c 1.11  -0.1640488252511226E-03 -0.1271329005642067E-02 -0.6627034665087897E-02 -0.2689975991352291E-01 -0.8828584362736899E-01 -0.2200544276872491E+00 -0.3694623158620053E+00 -0.2770740301396099E+00  0.1810547308488164E+00  0.4838015938445232E+00  0.2629375377556790E+00
+ c 1.11   0.6532347068219604E-04  0.5081262867623896E-03  0.2656138587703566E-02  0.1093944038686752E-01  0.3752797052796563E-01  0.1024428755061387E+00  0.2244946054900415E+00  0.2351781073571935E+00 -0.1320748968396060E+01  0.1278475245929541E-02  0.1034152161686868E+01
+ c 1.11   0.1069854858053288E-03  0.5427226210318041E-03  0.4975206810655047E-02  0.8839677955098461E-02  0.8510973292741222E-01  0.4058255612458211E-01  0.7951607294239492E+00 -0.8340448432967572E+00 -0.1576233810338635E+01  0.3032184025621558E+01 -0.1709647166841386E+01
+ c 1.11  -0.1609521940176516E-03 -0.7087990501449320E-03 -0.7874952654799060E-02 -0.1106757163840577E-01 -0.1402190594046225E+00 -0.6658692688658591E-01 -0.1604933526798979E+01  0.3670259928956156E+01 -0.4201123297380392E+01  0.3348207697016697E+01 -0.1257103596542357E+01
+ p   NE    0.1649430318529986E+03  0.3881060374627491E+02  0.1218498928169770E+02  0.4426251903404827E+01  0.1693114933716799E+01  0.6316913830334971E+00  0.2231523378853931E+00
+ c 1.7  -0.2850388068672779E-02 -0.2135915587066507E-01 -0.9066338170170610E-01 -0.2347114716242238E+00 -0.3747333505673711E+00 -0.3756501459195331E+00 -0.1729118788398628E+00
+ c 1.7  -0.4277895393954641E-02 -0.3440549334933728E-01 -0.1440279726789935E+00 -0.4937226529002260E+00 -0.3614881999996211E+00  0.6115662345266791E+00  0.4000843115715677E+00
+ c 1.7   0.9287016225863432E-02  0.6332445759692369E-01  0.4235120294537996E+00  0.7293878783964998E+00 -0.1341495672470566E+01  0.1782711505831331E+00  0.5513652382180583E+00
+ c 1.7   0.1953919670032138E-01  0.9521178518196499E-01  0.1201303523229434E+01 -0.1506258592022710E+01  0.2896959775023404E+00  0.9013281839026006E+00 -0.8463670455696761E+00
+ d   NE    0.6305209801956861E+01  0.2212051897261811E+01  0.7736277400066225E+00
+ c 1.1   1.E0
+ c 1.1   1.E0
+ c 1.1   1.E0
+ f   NE    0.4667667048063351E+01  0.1570649969039670E+01
+ c 1.1   1.E0
+ c 1.1   1.E0
+!
+! sodium
+ s   NA    0.301383527410E+06  0.471647408902E+05  0.108852949521E+05  0.310688559074E+04  0.101186450656E+04  0.360472463377E+03  0.136932708745E+03  0.546964887549E+02  0.227084584980E+02  0.958190829163E+01  0.309632111610E+01  0.125327175718E+01  0.490442032916E+00  0.552445599983E-01  0.200908384219E-01  0.626990426633E-02
+ c 1.16   0.269859629908E-04  0.200111050103E-03  0.103888748678E-02  0.434434066567E-02  0.156962546941E-01  0.501210953120E-01  0.136425113622E+00  0.291298914916E+00  0.399243965604E+00  0.234534287366E+00  0.229807399166E-01 -0.334242675595E-02  0.126856522984E-02 -0.899858344000E-03 -0.172355682163E-03 -0.411733467000E-04
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+ c 1.11   0.451640946213E-03  0.333606219742E-02  0.153713688761E-01  0.540348398114E-01  0.143108615579E+00  0.270613571457E+00  0.355896007984E+00  0.300011851016E+00  0.107532149375E+00  0.381921989060E-02 -0.606163131072E-03
+ c 1.11  -0.452878573974E-04 -0.346553289958E-03 -0.154169611119E-02 -0.568638618301E-02 -0.145270258841E-01 -0.295882054478E-01 -0.348803507182E-01 -0.434650730095E-01  0.416889874025E-02  0.405042808702E+00  0.683301459576E+00
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+ c 1.11   0.686262194623E-04 -0.175376275942E-02  0.319878876339E-02 -0.348698432778E-01  0.382761303291E-01 -0.282228882021E+00  0.399709064256E+00 -0.142829663591E+01  0.214394164969E+01 -0.121146578043E+01  0.544594104421E+00
+ c 1.11   0.855741795205E-03  0.129611769846E-02  0.322678724006E-01  0.123195214010E-01  0.351344989482E+00 -0.112147625213E+00  0.149093205355E+01 -0.279010324271E+01  0.143988503825E+01 -0.332110376633E+00  0.123360060577E+00
+ d   NA    0.197525474400E+00 
+ c 1.1   1.E0
+ d   NA    0.766135425370E-01  
+ c 1.1   1.E0
+ d   NA    0.225458080816E-01
+ c 1.1   1.E0
+ f   NA    0.159531384064E+00  
+ c 1.1   1.E0
+ f   NA    0.711814468800E-01
+ c 1.1   1.E0
+!
+! magnesium
+ s   MG    0.4898774093280136E+06  0.7216188353500095E+05  0.1605566501851750E+05  0.4466939086308211E+04  0.1419902628338589E+04  0.4913557296574859E+03  0.1829080647794386E+03  0.7253644570058975E+02  0.3030055650134835E+02  0.1304060844633544E+02  0.4931102925566587E+01  0.2215849594726082E+01  0.9624441777710132E+00  0.4124787356290115E+00  0.1191421257738252E+00  0.4355406769996628E-01
+ c 1.16   0.6178672930744658E-05  0.4942752828407068E-04  0.2676566581188597E-03  0.1150589958861082E-02  0.4341673496995334E-02  0.1443010838634147E-01  0.4058606492839450E-01  0.8878722887166311E-01  0.1290475984829154E+00  0.8669326337697156E-01  0.1868092132645909E-01  0.2918496251695369E-02  0.1075284955129659E+00  0.4521210961543633E-01 -0.5145926138098834E+00 -0.5387221727546827E+00
+ c 1.16  -0.1085595962533754E-05 -0.8596929542760030E-05 -0.4712209676848705E-04 -0.2025438504690372E-03 -0.7962102909385562E-03 -0.2821872281740121E-02 -0.9587283074605581E-02 -0.2879667888704684E-01 -0.7685221260198614E-01 -0.1040115540421623E+00  0.1251995151915622E+00  0.4972365012457582E+00  0.4768477140251076E+00  0.8712525385976702E-01 -0.8002909798286355E-01 -0.8243033481343981E-01
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+ c 1.16   0.1201872734051168E-05  0.9702686494142084E-05  0.5078198952246961E-04  0.2278456703821110E-03  0.8417523667896169E-03  0.2874619975441936E-02  0.8085391573514306E-02  0.2345413601704469E-01  0.3327040556499168E-01  0.4912050378071715E-01 -0.4887020345746861E-01 -0.1077476802509303E+00 -0.4974698486810987E+00  0.2573330445222236E+00  0.1799427229690554E+01 -0.1706666839296429E+01
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+ p   MG    0.9923323891943105E+03  0.2366610630332182E+03  0.7684484761709545E+02  0.2893929195272901E+02  0.1192817937836102E+02  0.5162613795675651E+01  0.2254456676899642E+01  0.9821471678614070E+00  0.4183213474522369E+00  0.1210265464645444E+00  0.4017291121294130E-01
+ c 1.11  -0.2903468922678272E-03 -0.2461959405120091E-02 -0.1292182910993994E-01 -0.4895591312155691E-01 -0.1379156949197461E+00 -0.2738042963616816E+00 -0.3702723991632530E+00 -0.2998671138593536E+00 -0.9047456755107350E-01 -0.3401295274143772E-02  0.3161808609294341E-04
+ c 1.11   0.4590276444453782E-04  0.4041574888346865E-03  0.2047233106400277E-02  0.8149823960184155E-02  0.2223149218775979E-01  0.4764047796456984E-01  0.5873274674665208E-01  0.7223259902227798E-01 -0.4396668368629026E-01 -0.5094555564794999E+00 -0.5649807734798413E+00
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+ c 1.11  -0.5821747816203259E-03  0.6460747649498030E-03 -0.2649190188211529E-01  0.1961213642040446E-01 -0.3364228563849969E+00  0.2775731246963049E+00 -0.1886407726942102E+01  0.3442305427136032E+01 -0.2191803521492075E+01  0.7491064549657411E+00 -0.2590225572135524E+00
+ d   MG    0.2818367483792832E+00  
+ c 1.1   1.E0
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+ c 1.1   1.E0
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+ c 1.1   1.E0
+!
+! aluminium
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+ c 1.16   0.5277979221864058E-04  0.3857212124562408E-03  0.1843800606459280E-02  0.2125267780095983E-01  0.6798724604388670E-02  0.5721489552771544E-01  0.1347224005796473E+00  0.2784902700238239E+00  0.3892778816659321E+00  0.2384419558420377E+00  0.2733249207336241E-01 -0.4243551461055468E-02  0.2262372558922541E-02 -0.9700478947046951E-03  0.7921900998590036E-04 -0.2250672305791262E-03
+ c 1.16  -0.1373938241361847E-04 -0.1000710178315415E-03 -0.4819990433301798E-03 -0.5658741993121883E-02 -0.1767721883265541E-02 -0.1534055877912211E-01 -0.3893565699633422E-01 -0.8795866506810195E-01 -0.1671759463386488E+00 -0.1397801578102762E+00  0.2483363367434521E+00  0.5913569628148219E+00  0.3075211806513622E+00  0.1170229485847518E-01 -0.3147570433437956E-02  0.7426078224203372E-03
+ c 1.16   0.3206706881520291E-05  0.2323987021641856E-04  0.1126469764906723E-03  0.1326091319573050E-02  0.4105288320116933E-03  0.3561892899119835E-02  0.9202697317479504E-02  0.2058747569924704E-01  0.4072401621957841E-01  0.3402433204223252E-01 -0.6564735272058587E-01 -0.2152081394619477E+00 -0.2252255458289230E+00  0.3843781181817332E+00  0.6418184235945680E+00  0.1513156759557369E+00
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+ c 1.16   0.6006799240397557E-05  0.3275496479445369E-04  0.2106569624140054E-03  0.2742920435174457E-02  0.5530210089044156E-03  0.4105431733795460E-02  0.2128632649148541E-01  0.2009946474017531E-01  0.1037666148422685E+00 -0.7776153055675561E-02  0.7461739194965010E-01 -0.1209794615720547E+01  0.1121107586799957E+01  0.1523446760102742E+01 -0.3370942052668795E+01  0.2081930345826967E+01
+ c 1.16  -0.8992495510271725E-05 -0.3276618646905943E-04 -0.3344114296710914E-03 -0.4631577770188206E-02 -0.5321969737830001E-03 -0.2418732312122219E-02 -0.4020037825082257E-01  0.3687876748738163E-02 -0.2072155940913077E+00  0.1385208679842139E+00 -0.5524828863480215E+00  0.3162488335221298E+01 -0.4440590536133435E+01  0.4548309134382165E+01 -0.4098846258395146E+01  0.1605076445332181E+01
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+ c 1.11   0.4862055657895390E-03  0.3834337195712897E-02  0.1967835609713698E-01  0.7428601739768106E-01  0.1993417355398395E+00  0.3517297382884886E+00  0.3841963644613828E+00  0.1848742583261411E+00  0.1277205618995424E-01 -0.2925800574050848E-02  0.2733640462732687E-03
+ c 1.11  -0.8845300057456415E-04 -0.6682887405542841E-03 -0.3609214774990414E-02 -0.1314936616243986E-01 -0.3807636315057737E-01 -0.6293586827882416E-01 -0.8783578293697307E-01  0.2783232748158093E-03  0.3510896062722851E+00  0.6124504705723367E+00  0.1749627266523414E+00
+ c 1.11   0.1221418652062136E-03  0.9222263129538418E-03  0.5066875983716804E-02  0.1809966100412995E-01  0.5393127179265639E-01  0.8663136286996602E-01  0.1328077079077552E+00  0.7861380599461803E-02 -0.1111741233151138E+01  0.5570697833330739E+00  0.5502260736096541E+00
+ c 1.11  -0.1933778563047701E-03 -0.7230403401262937E-03 -0.8778984537233251E-02 -0.1455299021602760E-01 -0.9982043163448154E-01 -0.2225372306800100E-01 -0.4141864189783936E+00  0.6302697236708239E+00  0.5849200591571266E+00 -0.1484244983375380E+01  0.1174761611725591E+01
+ c 1.11   0.4308165108174298E-03  0.5742818463828027E-03  0.1840708609972849E-01  0.9525482951270314E-02  0.2192705203759453E+00 -0.1025893157449831E+00  0.1101093419673689E+01 -0.2234857319298288E+01  0.2000417185568748E+01 -0.1440759809651458E+01  0.6504558064782664E+00
+ d   AL    0.3691197813702838E+00 
+ c 1.1   1.E0
+ d   AL    0.1335094110420965E+00  
+ c 1.1   1.E0
+ d   AL    0.4442887502467922E-01
+ c 1.1   1.E0
+ f   AL    0.3080541754230365E+00  
+ c 1.1   1.E0
+ f   AL    0.1026544168661353E+00
+ c 1.1   1.E0
+!
+! silicon
+ s   SI    0.3621217073460350E+06  0.5656275230112515E+05  0.1321537563256974E+05  0.3802732090052053E+04  0.4622702339112931E+03  0.1257440030823683E+04  0.1865210364663351E+03  0.8097618963422705E+02  0.3646314638463159E+02  0.1646144487496386E+02  0.6523906362090160E+01  0.2915216239720983E+01  0.1259561315130573E+01  0.3270355180854640E+00  0.1511503262036002E+00  0.6257692270084200E-01
+ c 1.16   0.3646434105878884E-04  0.2678816853214764E-03  0.1370274557218629E-02  0.5644681342187536E-02  0.5847571990682330E-01  0.1973929837661764E-01  0.1416925864972627E+00  0.2727937710096059E+00  0.3811534222755343E+00  0.2668149938315270E+00 -0.8665622989829166E-01 -0.3829170826073211E+00 -0.2762874085196576E+00 -0.1686085137299219E-01  0.1246280925189847E-01  0.8169835264177315E-04
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+ c 1.16   0.191110442103E-05  0.151236804955E-04  0.817326882416E-04  0.352646473051E-03  0.132897449230E-02  0.432702060136E-02  0.126012148443E-01  0.297275452028E-01  0.562764496871E-01  0.518857334395E-01 -0.621663084540E-01 -0.295387062289E+00 -0.306219884644E+00  0.351579480562E+00  0.669118332808E+00  0.219675867336E+00
+ c 1.16  -0.243374712942E-05 -0.188265495863E-04 -0.103458966208E-03 -0.443170304675E-03 -0.166341871215E-02 -0.544684658189E-02 -0.157682413701E-01 -0.379591232713E-01 -0.719279247543E-01 -0.694915418833E-01  0.122128729655E+00  0.364240243981E+00  0.578059367574E+00 -0.217773175749E+01  0.727570206176E+00  0.852723773701E+00
+ c 1.16  -0.369450937202E-05 -0.259115729441E-04 -0.169874870035E-03 -0.543886392225E-03 -0.297480699049E-02 -0.612353594341E-02 -0.309544474042E-01 -0.332433449751E-01 -0.176837958656E+00  0.547035403923E-01 -0.260575739200E+00  0.215121399708E+01 -0.221886735943E+01 -0.983904496098E+00  0.314329036897E+01 -0.193669701738E+01
+ c 1.16   0.297756688966E-05  0.251671527461E-04  0.164614951317E-03  0.326267550423E-03  0.351651166485E-02  0.277070465962E-02  0.399806106824E-01 -0.775511494675E-02  0.258310054902E+00 -0.292376661530E+00  0.109178474177E+01 -0.450957446171E+01  0.674871768645E+01 -0.709297342267E+01  0.575952052112E+01 -0.215825522836E+01
+ p   CL    0.158144068877E+04  0.374366749681E+03  0.120500444189E+03  0.450368361588E+02  0.183755680681E+02  0.780495232733E+01  0.337810113349E+01  0.141920688248E+01  0.585594289847E+00  0.222397221684E+00  0.774780121043E-01
+ c 1.11   0.537623527767E-03  0.459827724835E-02  0.241205756299E-01  0.896577708475E-01  0.232559639976E+00  0.392391929819E+00  0.358041687696E+00  0.101593768535E+00  0.661046722762E-02  0.863915618244E-02  0.140825072386E-02
+ c 1.11  -0.152420406605E-03 -0.130502987305E-02 -0.691165611926E-02 -0.261378116357E-01 -0.700488561140E-01 -0.122585095610E+00 -0.118455614135E+00  0.107336758608E+00  0.452212045230E+00  0.487125830439E+00  0.126812605505E+00
+ c 1.11   0.204623222940E-03  0.158883392030E-02  0.934662184754E-02  0.317935383819E-01  0.993945708483E-01  0.137805054911E+00  0.212823517117E+00 -0.400343581490E+00 -0.913240743575E+00  0.843280329890E+00  0.357229137207E+00
+ c 1.11  -0.377623191162E-03 -0.272023982251E-02 -0.168140053509E-01 -0.548314628803E-01 -0.192696378826E+00 -0.228878913387E+00 -0.281591188811E+00  0.188350933412E+01 -0.160748231473E+01 -0.468767981699E-02  0.641857520820E+00
+ c 1.11   0.223269040359E-03  0.171639100119E-02  0.964593185924E-02  0.350880592684E-01  0.112631686057E+00  0.161630658522E+00  0.409350027148E-01 -0.140012160346E+01  0.254934746851E+01 -0.259389732213E+01  0.151336042694E+01
+ d   CL    0.159544064485E+01
+ c 1.1   1.E0
+ d   CL    0.615604458214E+00
+ c 1.1   1.E0
+ d   CL    0.234643256036E+00
+ c 1.1   1.E0
+ f   CL    0.100681988641E+01
+ c 1.1   1.E0
+ f   CL    0.392803077691E+00
+ c 1.1   1.E0
+!
+! argon
+ s   AR    0.1065999109776089E+07  0.1566200266948885E+06  0.3554819471337264E+05  0.1011807866366197E+05  0.3286150734228634E+04  0.1165084191596804E+04  0.4417945808621815E+03  0.1773818768198624E+03  0.7458660973159812E+02  0.3219597803231186E+02  0.1247657929369397E+02  0.5849843329386377E+01  0.2677292985753359E+01  0.9992999579103133E+00  0.4579423322697027E+00  0.1832540860709192E+00
+ c 1.16   0.1987076818113844E-04  0.1579310568186959E-03  0.8238215808228256E-03  0.3449096490224862E-02  0.1259725211999910E-01  0.4090269472853469E-01  0.1142542604640718E+00  0.2549384586164307E+00  0.3869282869383426E+00  0.2876689210037531E+00  0.5267719115947796E-01 -0.3962894218064786E-02  0.6391078401381078E-02 -0.3285448378568261E-02 -0.5197591656351254E-02 -0.3030865787049466E-02
+ c 1.16  -0.5648155669801820E-05 -0.4488488511435572E-04 -0.2346922027683459E-03 -0.9821443266446995E-03 -0.3622946959392622E-02 -0.1194905538718536E-01 -0.3508962209481353E-01 -0.8663943303645319E-01 -0.1688275045868559E+00 -0.1841550190852963E+00  0.1098378319843109E+00  0.5613419839027766E+00  0.4404073254731634E+00  0.4857441138114493E-01 -0.6098344419801303E-02  0.1306911864315837E-02
+ c 1.16   0.1925085250111788E-05  0.1529470292880815E-04  0.8013534067317365E-04  0.3351828743408638E-03  0.1236417814916597E-02  0.4072126573475604E-02  0.1199484555765497E-01  0.2956735265120768E-01  0.5835809500343868E-01  0.6475194229965019E-01 -0.3930628959874484E-01 -0.2737648567872825E+00 -0.3586140469954571E+00  0.2218217574933733E+00  0.6827244883453489E+00  0.3339813144212932E+00
+ c 1.16   0.2226109436309680E-05  0.1752829894053544E-04  0.9081545830399617E-04  0.3909655385165317E-03  0.1391607951359961E-02  0.4784176584718173E-02  0.1352228783088194E-01  0.3606417907445604E-01  0.6671678809605813E-01  0.9222839834902616E-01 -0.1172282905549619E+00 -0.2649278392142815E+00 -0.8148592117489982E+00  0.1952461349024601E+01 -0.3962791047396725E-01 -0.1191079595893197E+01
+ c 1.16  -0.3079131288829816E-05 -0.2463706150155431E-04 -0.1523186372854393E-03 -0.4976042163592008E-03 -0.2465402583512734E-02 -0.5872942399506673E-02 -0.2530539186538988E-01 -0.3810729708429419E-01 -0.1525262731967955E+00 -0.3049052302879712E-01 -0.1335856454703564E+00  0.1695161575998781E+01 -0.1183001214844839E+01 -0.2536813052750064E+01  0.4240942561194104E+01 -0.2099286029360520E+01
+ c 1.16   0.4443657591889163E-05  0.3470754232227841E-04  0.2387002343921265E-03  0.6304728368317261E-03  0.3925529673188355E-02  0.7419143259816182E-02  0.4194429493160678E-01  0.4108439669929792E-01  0.2885934344527185E+00 -0.8715984912216998E-01  0.2809789600445485E+00 -0.3756031331021917E+01  0.6823329570811409E+01 -0.7475166806992331E+01  0.5580077878094240E+01 -0.1837715219454365E+01
+ p   AR    0.2241254132535592E+04  0.5312031811821203E+03  0.1727238201319456E+03  0.6545728176128466E+02  0.2699359897227999E+02  0.1164854386255449E+02  0.5160675321600172E+01  0.2324594555282439E+01  0.9547229514022367E+00  0.3781059867855305E+00  0.1387308700647746E+00
+ c 1.11   0.3692271028433259E-03  0.3180246357545549E-02  0.1675435488309259E-01  0.6438124111012354E-01  0.1818155810747791E+00  0.3476932462407540E+00  0.3940604499695665E+00  0.1807004071300550E+00  0.1590865778008494E-01 -0.8751227709906508E-03 -0.3703785003874618E-03
+ c 1.11  -0.1029321773872215E-03 -0.8801872318633286E-03 -0.4717777601183128E-02 -0.1823084170167703E-01 -0.5379098378813602E-01 -0.1048456123660507E+00 -0.1328329196521006E+00  0.1019974914277591E-01  0.3613166908045778E+00  0.5156337742920601E+00  0.2608530873271044E+00
+ c 1.11   0.1454707085041354E-03  0.1216465462171075E-02  0.6692236781695645E-02  0.2532106588294550E-01  0.7831803462989471E-01  0.1466246658632915E+00  0.1883072986929152E+00 -0.5528506875313156E-01 -0.1087086147567259E+01  0.3814307441546071E+00  0.6938520144680788E+00
+ c 1.11   0.3046575154617406E-03  0.1620617492602607E-02  0.1433165855059105E-01  0.3384229901012447E-01  0.1839520478716577E+00  0.1540008904949982E+00  0.5599863736643369E+00 -0.1521591552502676E+01  0.3032502756313391E+00  0.1213084632475696E+01 -0.1047353308569968E+01
+ c 1.11   0.4720382526561098E-03 -0.5772590426917410E-02 -0.7089919318025785E-02 -0.8421042413654194E-01 -0.1653673083004111E+00 -0.4290141503433728E+00  0.1072069941849618E+00  0.1814487979367077E+01 -0.2980742180074225E+01  0.2566077014737074E+01 -0.1197940448628831E+01
+ d   AR    0.2330583138993624E+01  
+ c 1.1   1.E0
+ d   AR    0.8897471124059015E+00  
+ c 1.1   1.E0
+ d   AR    0.3462613029048049E+00
+ c 1.1   1.E0
+ f   AR    0.1305473207786520E+01  
+ c 1.1   1.E0
+ f   AR    0.5399364911781979E+00
+ c 1.1   1.E0
+
+ }
diff --git a/lib/basis_sets/mpro/cc-pcvdz.0.mpro b/lib/basis_sets/mpro/cc-pcvdz.0.mpro
index 3171ebe5..9cb6498d 100755
--- a/lib/basis_sets/mpro/cc-pcvdz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pcvdz.0.mpro
@@ -13,6 +13,20 @@
 spherical
 basis={
 !
+! hydrogen             (4s,1p) -> [2s,1p] (copy from vdz)
+s, H , 1.301000E+01, 1.962000E+00, 4.446000E-01, 1.220000E-01
+c, 1.4, 1.968500E-02, 1.379770E-01, 4.781480E-01, 5.012400E-01
+c, 4.4, 1.000000E+00
+p, H , 7.270000E-01
+c, 1.1, 1.0000000
+!
+! helium               (4s,1p) -> [2s,1p] (copy from vdz)
+s, HE , 3.836000E+01, 5.770000E+00, 1.240000E+00, 2.976000E-01
+c, 1.4, 2.380900E-02, 1.548910E-01, 4.699870E-01, 5.130270E-01
+c, 4.4, 1.000000E+00
+p, HE , 1.275000E+00
+c, 1.1, 1.0000000
+!
 ! lithium              (10s,5p,1d) -> [4s,3p,1d]
 s, LI , 1469.0000000, 220.5000000, 50.2600000, 14.2400000, 4.5810000, 1.5800000, 0.5640000, 0.0734500, 0.0280500, 0.9060000
 c, 1.9, 0.0007660, 0.0058920, 0.0296710, 0.1091800, 0.2827890, 0.4531230, 0.2747740, 0.0097510, -0.0031800
diff --git a/lib/basis_sets/mpro/cc-pcvqz.0.mpro b/lib/basis_sets/mpro/cc-pcvqz.0.mpro
index da7f07f9..0d8cb6a7 100755
--- a/lib/basis_sets/mpro/cc-pcvqz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pcvqz.0.mpro
@@ -13,6 +13,38 @@
 spherical
 basis={
 !
+! hydrogen             (6s,3p,2d,1f) -> [4s,3p,2d,1f] (copy from vqz)
+s, H , 8.264000E+01, 1.241000E+01, 2.824000E+00, 7.977000E-01, 2.581000E-01, 8.989000E-02
+c, 1.6, 2.006000E-03, 1.534300E-02, 7.557900E-02, 2.568750E-01, 4.973680E-01, 2.961330E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+p, H , 2.292000E+00, 8.380000E-01, 2.920000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+d, H , 2.062000E+00, 6.620000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+f, H , 1.397000E+00
+c, 1.1, 1.0000000
+!
+! helium               (7s,3p,2d,1f) -> [4s,3p,2d,1f] (copy from vqz)
+s, HE , 5.285000E+02, 7.931000E+01, 1.805000E+01, 5.085000E+00, 1.609000E+00, 5.363000E-01, 1.833000E-01
+c, 1.7, 9.400000E-04, 7.214000E-03, 3.597500E-02, 1.277820E-01, 3.084700E-01, 4.530520E-01, 2.388840E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.000000E+00
+p, HE , 5.994000E+00, 1.745000E+00, 5.600000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+d, HE , 4.299000E+00, 1.223000E+00
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+f, HE , 2.680000E+00
+c, 1.1, 1.0000000
+!
 ! lithium              (15s,9p,5d,3f,1g) -> [8s,7p,5d,3f,1g]
 s, LI , 6601.0000000, 989.7000000, 225.7000000, 64.2900000, 21.1800000, 7.7240000, 3.0030000, 1.2120000, 0.4930000, 0.0951500, 0.0479100, 0.0222000, 5.6140000, 1.8600000, 0.6160000
 c, 1.12, 0.0001170, 0.0009110, 0.0047280, 0.0191970, 0.0630470, 0.1632080, 0.3148270, 0.3939360, 0.1969180, 0.0099970, -0.0054020, 0.0017040
diff --git a/lib/basis_sets/mpro/cc-pcvtz.0.mpro b/lib/basis_sets/mpro/cc-pcvtz.0.mpro
index 66df576e..145d600c 100755
--- a/lib/basis_sets/mpro/cc-pcvtz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pcvtz.0.mpro
@@ -13,6 +13,28 @@
 spherical
 basis={
 !
+! hydrogen             (5s,2p,1d) -> [3s,2p,1d] (copy from vtz)
+s, H , 3.387000E+01, 5.095000E+00, 1.159000E+00, 3.258000E-01, 1.027000E-01
+c, 1.5, 6.068000E-03, 4.530800E-02, 2.028220E-01, 5.039030E-01, 3.834210E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+p, H , 1.407000E+00, 3.880000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+d, H , 1.057000E+00
+c, 1.1, 1.0000000
+!
+! helium               (6s,2p,1d) -> [3s,2p,1d] (copy from vtz)
+s, HE , 2.340000E+02, 3.516000E+01, 7.989000E+00, 2.212000E+00, 6.669000E-01, 2.089000E-01
+c, 1.6, 2.587000E-03, 1.953300E-02, 9.099800E-02, 2.720500E-01, 4.780650E-01, 3.077370E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+p, HE , 3.044000E+00, 7.580000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+d, HE , 1.965000E+00
+c, 1.1, 1.0000000
+!
 ! lithium              (13s,7p,3d,1f) -> [6s,5p,3d,1f]
 s, LI , 5988.0000000, 898.9000000, 205.9000000, 59.2400000, 19.8700000, 7.4060000, 2.9300000, 1.1890000, 0.4798000, 0.0750900, 0.0283200, 1.9740000, 0.6830000
 c, 1.11, 0.0001330, 0.0010250, 0.0052720, 0.0209290, 0.0663400, 0.1657750, 0.3150380, 0.3935230, 0.1908700, 0.0054140, -0.0013280
diff --git a/lib/basis_sets/mpro/cc-pwcvdz.0.mpro b/lib/basis_sets/mpro/cc-pwcvdz.0.mpro
index e94f4f12..476b2177 100755
--- a/lib/basis_sets/mpro/cc-pwcvdz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pwcvdz.0.mpro
@@ -13,6 +13,46 @@
 spherical
 basis={
 !
+! hydrogen             (4s,1p) -> [2s,1p] (copy from vdz)
+s, H , 1.301000E+01, 1.962000E+00, 4.446000E-01, 1.220000E-01
+c, 1.4, 1.968500E-02, 1.379770E-01, 4.781480E-01, 5.012400E-01
+c, 4.4, 1.000000E+00
+p, H , 7.270000E-01
+c, 1.1, 1.0000000
+!
+! helium               (4s,1p) -> [2s,1p] (copy from vdz)
+s, HE , 3.836000E+01, 5.770000E+00, 1.240000E+00, 2.976000E-01
+c, 1.4, 2.380900E-02, 1.548910E-01, 4.699870E-01, 5.130270E-01
+c, 4.4, 1.000000E+00
+p, HE , 1.275000E+00
+c, 1.1, 1.0000000
+!
+! lithium              (10s,5p,1d) -> [4s,3p,1d] (copy from cvdz)
+s, LI , 1469.0000000, 220.5000000, 50.2600000, 14.2400000, 4.5810000, 1.5800000, 0.5640000, 0.0734500, 0.0280500, 0.9060000
+c, 1.9, 0.0007660, 0.0058920, 0.0296710, 0.1091800, 0.2827890, 0.4531230, 0.2747740, 0.0097510, -0.0031800
+c, 1.9, -0.0001200, -0.0009230, -0.0046890, -0.0176820, -0.0489020, -0.0960090, -0.1363800, 0.5751020, 0.5176610
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+p, LI , 1.5340000, 0.2749000, 0.0736200, 0.0240300, 3.2420000
+c, 1.4, 0.0227840, 0.1391070, 0.5003750, 0.5084740
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+d, LI , 0.1239000
+c, 1.1, 1.0000000
+!
+! beryllium            (10s,5p,1d) -> [4s,3p,1d] (copy from cvdz)
+s, BE , 2940.0000000, 441.2000000, 100.5000000, 28.4300000, 9.1690000, 3.1960000, 1.1590000, 0.1811000, 0.0589000, 1.8600000
+c, 1.9, 0.0006800, 0.0052360, 0.0266060, 0.0999930, 0.2697020, 0.4514690, 0.2950740, 0.0125870, -0.0037560
+c, 1.9, -0.0001230, -0.0009660, -0.0048310, -0.0193140, -0.0532800, -0.1207230, -0.1334350, 0.5307670, 0.5801170
+c, 9.9, 1.0000000
+c, 10.10, 1.0000000
+p, BE , 3.6190000, 0.7110000, 0.1951000, 0.0601800, 6.1630000
+c, 1.4, 0.0291110, 0.1693650, 0.5134580, 0.4793380
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+d, BE , 0.2380000
+c, 1.1, 1.0000000
+!
 ! boron                (10s,5p,1d) -> [4s,3p,1d]
 s, B , 4570.0000000, 685.9000000, 156.5000000, 44.4700000, 14.4800000, 5.1310000, 1.8980000, 0.3329000, 0.1043000, 2.463000
 c, 1.9, 0.0006960, 0.0053530, 0.0271340, 0.1013800, 0.2720550, 0.4484030, 0.2901230, 0.0143220, -0.0034860
diff --git a/lib/basis_sets/mpro/cc-pwcvqz.0.mpro b/lib/basis_sets/mpro/cc-pwcvqz.0.mpro
index bbdace70..be451c2f 100755
--- a/lib/basis_sets/mpro/cc-pwcvqz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pwcvqz.0.mpro
@@ -13,6 +13,100 @@
 spherical
 basis={
 !
+! hydrogen             (6s,3p,2d,1f) -> [4s,3p,2d,1f] (copy from vqz)
+s, H , 8.264000E+01, 1.241000E+01, 2.824000E+00, 7.977000E-01, 2.581000E-01, 8.989000E-02
+c, 1.6, 2.006000E-03, 1.534300E-02, 7.557900E-02, 2.568750E-01, 4.973680E-01, 2.961330E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+p, H , 2.292000E+00, 8.380000E-01, 2.920000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+d, H , 2.062000E+00, 6.620000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+f, H , 1.397000E+00
+c, 1.1, 1.0000000
+!
+! helium               (7s,3p,2d,1f) -> [4s,3p,2d,1f] (copy from vqz)
+s, HE , 5.285000E+02, 7.931000E+01, 1.805000E+01, 5.085000E+00, 1.609000E+00, 5.363000E-01, 1.833000E-01
+c, 1.7, 9.400000E-04, 7.214000E-03, 3.597500E-02, 1.277820E-01, 3.084700E-01, 4.530520E-01, 2.388840E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+c, 7.7, 1.000000E+00
+p, HE , 5.994000E+00, 1.745000E+00, 5.600000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+c, 3.3, 1.000000E+00
+d, HE , 4.299000E+00, 1.223000E+00
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+f, HE , 2.680000E+00
+c, 1.1, 1.0000000
+!
+! lithium              (15s,9p,5d,3f,1g) -> [8s,7p,5d,3f,1g] (copy from cvqz)
+s, LI , 6601.0000000, 989.7000000, 225.7000000, 64.2900000, 21.1800000, 7.7240000, 3.0030000, 1.2120000, 0.4930000, 0.0951500, 0.0479100, 0.0222000, 5.6140000, 1.8600000, 0.6160000
+c, 1.12, 0.0001170, 0.0009110, 0.0047280, 0.0191970, 0.0630470, 0.1632080, 0.3148270, 0.3939360, 0.1969180, 0.0099970, -0.0054020, 0.0017040
+c, 1.12, -0.0000180, -0.0001420, -0.0007410, -0.0030200, -0.0101230, -0.0270940, -0.0573590, -0.0938950, -0.1210910, 0.2766080, 0.5495480, 0.2773850
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+c, 15.15, 1.0000000
+p, LI , 6.2500000, 1.3700000, 0.3672000, 0.1192000, 0.0447400, 0.0179500, 9.7850000, 2.5930000, 0.6870000
+c, 1.6, 0.0033880, 0.0193160, 0.0791040, 0.2740950, 0.5194880, 0.2844230
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+c, 9.9, 1.0000000
+d, LI , 10.6020000, 3.0660000, 0.3440000, 0.1530000, 0.0680000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+f, LI , 6.6830000, 0.2460000, 0.1292000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+g, LI , 0.2380000
+c, 1.1, 1.0000000
+!
+! beryllium            (15s,9p,5d,3f,1g) -> [8s,7p,5d,3f,1g] (copy from cvqz)
+s, BE , 14630.0000000, 2191.0000000, 498.2000000, 140.9000000, 45.8600000, 16.4700000, 6.3190000, 2.5350000, 1.0350000, 0.2528000, 0.1052000, 0.0426100, 21.7260000, 7.8660000, 2.8480000
+c, 1.12, 0.0000920, 0.0007130, 0.0037350, 0.0154680, 0.0528740, 0.1456940, 0.3026810, 0.4049360, 0.2223870, 0.0129120, -0.0046480, 0.0012280
+c, 1.12, -0.0000170, -0.0001300, -0.0006790, -0.0028570, -0.0098130, -0.0286090, -0.0637600, -0.1172310, -0.1212020, 0.2532290, 0.5818370, 0.2919540
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+c, 14.14, 1.0000000
+c, 15.15, 1.0000000
+p, BE , 14.0300000, 3.1680000, 0.9024000, 0.3036000, 0.1130000, 0.0428600, 30.8980000, 10.3650000, 3.4770000
+c, 1.6, 0.0040990, 0.0256260, 0.1037680, 0.3115470, 0.4981280, 0.2588760
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+c, 8.8, 1.0000000
+c, 9.9, 1.0000000
+d, BE , 30.3900000, 6.0920000, 1.0720000, 0.4410000, 0.1811000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+f, BE , 12.4820000, 0.4810000, 0.2550000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+g, BE , 0.4150000
+c, 1.1, 1.0000000
+!
 ! boron                (15s,9p,5d,3f,1g) -> [8s,7p,5d,3f,1g]
 s, B , 23870.0000000, 3575.0000000, 812.8000000, 229.7000000, 74.6900000, 26.8100000, 10.3200000, 4.1780000, 1.7270000, 0.4704000, 0.1896000, 0.0739400, 3.7680, 10.414, 28.788
 c, 1.12, 0.0000880, 0.0006870, 0.0036000, 0.0149490, 0.0514350, 0.1433020, 0.3009350, 0.4035260, 0.2253400, 0.0154070, -0.0039550, 0.0011240
diff --git a/lib/basis_sets/mpro/cc-pwcvtz.0.mpro b/lib/basis_sets/mpro/cc-pwcvtz.0.mpro
index 272cabe1..8da73498 100755
--- a/lib/basis_sets/mpro/cc-pwcvtz.0.mpro
+++ b/lib/basis_sets/mpro/cc-pwcvtz.0.mpro
@@ -13,6 +13,70 @@
 spherical
 basis={
 !
+! hydrogen             (5s,2p,1d) -> [3s,2p,1d] (copy from vtz)
+s, H , 3.387000E+01, 5.095000E+00, 1.159000E+00, 3.258000E-01, 1.027000E-01
+c, 1.5, 6.068000E-03, 4.530800E-02, 2.028220E-01, 5.039030E-01, 3.834210E-01
+c, 4.4, 1.000000E+00
+c, 5.5, 1.000000E+00
+p, H , 1.407000E+00, 3.880000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+d, H , 1.057000E+00
+c, 1.1, 1.0000000
+!
+! helium               (6s,2p,1d) -> [3s,2p,1d] (copy from vtz)
+s, HE , 2.340000E+02, 3.516000E+01, 7.989000E+00, 2.212000E+00, 6.669000E-01, 2.089000E-01
+c, 1.6, 2.587000E-03, 1.953300E-02, 9.099800E-02, 2.720500E-01, 4.780650E-01, 3.077370E-01
+c, 5.5, 1.000000E+00
+c, 6.6, 1.000000E+00
+p, HE , 3.044000E+00, 7.580000E-01
+c, 1.1, 1.000000E+00
+c, 2.2, 1.000000E+00
+d, HE , 1.965000E+00
+c, 1.1, 1.0000000
+!
+! lithium              (13s,7p,3d,1f) -> [6s,5p,3d,1f] (copy from cvtz)
+s, LI , 5988.0000000, 898.9000000, 205.9000000, 59.2400000, 19.8700000, 7.4060000, 2.9300000, 1.1890000, 0.4798000, 0.0750900, 0.0283200, 1.9740000, 0.6830000
+c, 1.11, 0.0001330, 0.0010250, 0.0052720, 0.0209290, 0.0663400, 0.1657750, 0.3150380, 0.3935230, 0.1908700, 0.0054140, -0.0013280
+c, 1.11, -0.0000210, -0.0001610, -0.0008200, -0.0033260, -0.0105190, -0.0280970, -0.0559360, -0.0992370, -0.1121890, 0.5678890, 0.5303820
+c, 10.10, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+p, LI , 3.2660000, 0.6511000, 0.1696000, 0.0557800, 0.0205000, 7.3200000, 1.8750000
+c, 1.5, 0.0086300, 0.0475380, 0.2097720, 0.5285220, 0.3827440
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+d, LI , 4.9120000, 0.1874000, 0.0801000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+f, LI , 0.1829000
+c, 1.1, 1.0000000
+!
+! beryllium            (13s,7p,3d,1f) -> [6s,5p,3d,1f] (copy from cvtz)
+s, BE , 6863.0000000, 1030.0000000, 234.7000000, 66.5600000, 21.6900000, 7.7340000, 2.9160000, 1.1300000, 0.2577000, 0.1101000, 0.0440900, 4.6040000, 1.6170000
+c, 1.11, 0.0002360, 0.0018260, 0.0094520, 0.0379570, 0.1199650, 0.2821620, 0.4274040, 0.2662780, 0.0181930, -0.0072750, 0.0019030
+c, 1.11, -0.0000430, -0.0003330, -0.0017360, -0.0070120, -0.0231260, -0.0581380, -0.1145560, -0.1359080, 0.2280260, 0.5774410, 0.3178730
+c, 9.9, 1.0000000
+c, 11.11, 1.0000000
+c, 12.12, 1.0000000
+c, 13.13, 1.0000000
+p, BE , 7.4360000, 1.5770000, 0.4352000, 0.1438000, 0.0499400, 14.4970000, 3.7870000
+c, 1.5, 0.0107360, 0.0628540, 0.2481800, 0.5236990, 0.3534250
+c, 4.4, 1.0000000
+c, 5.5, 1.0000000
+c, 6.6, 1.0000000
+c, 7.7, 1.0000000
+d, BE , 9.1830000, 0.3480000, 0.1803000
+c, 1.1, 1.0000000
+c, 2.2, 1.0000000
+c, 3.3, 1.0000000
+f, BE , 0.3250000
+c, 1.1, 1.0000000
+!
 ! boron                (12s,7p,3d,1f) -> [6s,5p,3d,1f]
 s, B , 5473.0000000, 820.9000000, 186.8000000, 52.8300000, 17.0800000, 5.9990000, 2.2080000, 0.5879000, 0.2415000, 0.0861000, 2.454000, 6.430000
 c, 1.10, 0.0005550, 0.0042910, 0.0219490, 0.0844410, 0.2385570, 0.4350720, 0.3419550, 0.0368560, -0.0095450, 0.0023680
diff --git a/lib/basis_sets/mpro/sigmadz0.1.mpro b/lib/basis_sets/mpro/sigmadz0.1.mpro
new file mode 100755
index 00000000..5fb54eef
--- /dev/null
+++ b/lib/basis_sets/mpro/sigmadz0.1.mpro
@@ -0,0 +1,222 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M. 
+! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets. 
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: sigmaDZ0
+! Description: sigmaDZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+
+spherical
+basis = { !sigma DZ
+!
+! hydrogen
+ s   H     0.3984291061311205E+02  0.5752894335001983E+01  0.1204191613555762E+01  0.3478939948412602E+00  0.1167668889307890E+00
+ c 1.5  -0.4987094971593890E-02 -0.4162024613690256E-01 -0.2016845631991116E+00 -0.4585762068139526E+00 -0.4360417290975426E+00
+ c 1.5  -0.1829397926484832E-01 -0.1418358394846637E+00 -0.6941273271088938E+00 -0.3093629329195159E+00  0.9986704191201693E+00
+ p   H     0.7141893360216234E+00
+ c 1.1   0.1000000000000000E+01
+!
+! helium
+ s   HE    0.9575697218896845E+02  0.1441814199197267E+02  0.3260243688661745E+01  0.8692000194370155E+00  0.2449276983228086E+00
+ c 1.5   0.7809303314338174E-02  0.5630678435347759E-01  0.2224867749833634E+00  0.4843128811932024E+00  0.3970611732308524E+00
+ c 1.5   0.1280236263030554E-01  0.1012015852725374E+00  0.7056695525360206E+00  0.2503390893832630E+00 -0.9694018537724596E+00
+ p   HE    0.1273772823111294E+01
+ c 1.1   0.1000000000000000E+01
+!
+! lithium
+ s   LI    0.1403134097072563E+04  0.2167815955406201E+03  0.5035408184492641E+02  0.1439033884409042E+02  0.4646783583628101E+01  0.1603017593860581E+01  0.5703134706094732E+00  0.7997374470541974E-01  0.2956794685432608E-01
+ c 1.9   0.7633564600788361E-03  0.5646698326010618E-02  0.2790988890507339E-01  0.1023270594250538E+00  0.2649277325253266E+00  0.4274927081577094E+00  0.2476265235442093E+00  0.1062232493256646E+00  0.1075450536676825E+00
+ c 1.9   0.2746591888798714E-03  0.2024803815253896E-02  0.1012822182749938E-01  0.3718528868124651E-01  0.1008714698133854E+00  0.1765585906563222E+00  0.1941860455253090E+00 -0.4994597848280507E+00 -0.5769808471182071E+00
+ c 1.9  -0.1666832740862351E-03 -0.1347069235385631E-02 -0.5855184252040579E-02 -0.2667004904528534E-01 -0.5687788259121641E-01 -0.1649823829285452E+00 -0.1132198088480126E+00  0.1908005320704905E+01 -0.1771853862489085E+01
+ p   LI    0.3302655045043880E+01  0.6002452323119738E+00  0.1422800779842475E+00  0.4922801365792638E-01  0.1917094163954779E-01
+ c 1.5   0.8673092023390432E-02  0.5743470949214866E-01  0.2597353158610265E+00  0.5214442124826468E+00  0.3309226467623728E+00
+ c 1.5   0.2217500650093147E-01  0.8489639327105757E-01  0.7765818598087294E+00  0.1070138092070823E+00 -0.8970041025524575E+00
+ d   LI    0.1211726611795567E+00
+ c 1.1   0.1000000000000000E+01
+!
+! beryllium
+ s   BE    0.273198785825E+04  0.424823472567E+03  0.994806712009E+02  0.287277305202E+02  0.932956087180E+01  0.323125259308E+01  0.115893984293E+01  0.187164553256E+00  0.619473947619E-01
+ c 1.9   0.735167766204E-03  0.538418796182E-02  0.264169798003E-01  0.976777603778E-01  0.265954821716E+00  0.455600375397E+00  0.296593861651E+00  0.131371086801E-01 -0.299923264886E-02
+ c 1.9  -0.133594294818E-03 -0.996474285126E-03 -0.484658993437E-02 -0.189172673039E-01 -0.528135308066E-01 -0.120457083071E+00 -0.137636357159E+00  0.499489887397E+00  0.610447699536E+00
+ c 1.9   0.171352354102E-03  0.141150938198E-02  0.562119064654E-02  0.284420954149E-01  0.615790683862E-01  0.212744235212E+00  0.931160635574E-01 -0.175681171530E+01  0.160106904218E+01
+ p   BE    0.114431607649E+02  0.199401526581E+01  0.503781162593E+00  0.163045807832E+00  0.548207491825E-01
+ c 1.5  -0.654218895212E-02 -0.524042110238E-01 -0.219446325773E+00 -0.510381219699E+00 -0.408012665213E+00
+ c 1.5  -0.507321132152E-02  0.185718529153E-01 -0.289246493234E+00 -0.863386410416E+00  0.123893364203E+01
+ d   BE    0.179853992678E+00
+ c 1.1   0.100000000000E+01
+!
+! boron
+ s   B     0.693725763737E+04  0.971244624425E+03  0.206867107686E+03  0.552873887611E+02  0.170352951178E+02  0.572645334976E+01  0.202018599036E+01  0.345248909470E+00  0.108596557787E+00
+ c 1.9   0.424348396715E-03  0.362782005012E-02  0.202868221825E-01  0.836941175089E-01  0.249492641509E+00  0.458767650092E+00  0.326708442540E+00  0.171578375237E-01 -0.438461334454E-02
+ c 1.9  -0.847038277266E-04 -0.741378444165E-03 -0.407078204146E-02 -0.178369238742E-01 -0.545447205264E-01 -0.134057109441E+00 -0.147838518453E+00  0.509132739136E+00  0.610263526549E+00
+ c 1.9   0.106503786059E-03  0.101095991633E-02  0.481924622707E-02  0.258012685341E-01  0.602899404885E-01  0.225572368123E+00  0.115858030433E+00 -0.171258302671E+01  0.154448535307E+01
+ p   B     0.130350762707E+02  0.280801615813E+01  0.799612442382E+00  0.260334429597E+00  0.820932247652E-01
+ c 1.5   0.116611405501E-01  0.739301903289E-01  0.256811675501E+00  0.492666353858E+00  0.391506190851E+00
+ c 1.5  -0.173905533836E-01 -0.744264693749E-01 -0.541825202885E+00 -0.382704280752E+00  0.100401126459E+01
+ d   B     0.346729718178E+00
+ c 1.1   0.100000000000E+01
+!
+! carbon
+ s   C     0.9537280491292211E+04  0.1267174377126262E+04  0.2696558683733212E+03  0.7315181535010828E+02  0.2300321536367886E+02  0.7958763158959736E+01  0.2900863797344760E+01  0.5386551192537696E+00  0.1641554555286802E+00
+ c 1.9   0.4668151323952492E-03  0.4189789878218512E-02  0.2297738813140511E-01  0.9182457259679466E-01  0.2627193789723041E+00  0.4544987891035371E+00  0.3050377534608507E+00  0.1706795487291391E-01 -0.3697168895273707E-02
+ c 1.9  -0.9875890031395095E-04 -0.9045879311977009E-03 -0.4869507865760935E-02 -0.2082738696424096E-01 -0.6108306387054522E-01 -0.1464174296695813E+00 -0.1393101143376045E+00  0.5231883321334951E+00  0.6029590213666750E+00
+ c 1.9   0.1203668567696362E-03  0.1233762375077591E-02  0.5607485532574450E-02  0.3043024774580220E-01  0.6448019845318233E-01  0.2594378114890988E+00  0.7304698258448290E-01 -0.1662424317933114E+01  0.1504717428155890E+01
+ p   C     0.1825129909159923E+02  0.3996491367402670E+01  0.1161671932651341E+01  0.3749568841514411E+00  0.1200361156721801E+00
+ c 1.5   0.1462701482411541E-01  0.9093003049398823E-01  0.2960131788290051E+00  0.4959034959268779E+00  0.3380367859199824E+00
+ c 1.5  -0.1937321590289259E-01 -0.9019137793296840E-01 -0.5866811706758036E+00 -0.2451838907472014E+00  0.9671784586689518E+00
+ d   C     0.5719886469808056E+00
+ c 1.1   0.1000000000000000E+01
+!
+! nitrogen
+ s   N     0.9068233622823478E+04  0.1361355324177549E+04  0.3097948783188230E+03  0.8767676381859701E+02  0.2846455495589390E+02  0.1015063402595109E+02  0.3819044754798907E+01  0.7590984884059624E+00  0.2271429234472229E+00
+ c 1.9  -0.6955449604399716E-03 -0.5357731186493578E-02 -0.2733272492407892E-01 -0.1032251880899304E+00 -0.2795886806847852E+00 -0.4479036857459189E+00 -0.2742447304539770E+00 -0.2072624585228473E-01 -0.3167929410401906E-02
+ c 1.9  -0.1593950738512011E-03 -0.1256483447951246E-02 -0.6281065604731372E-02 -0.2558383783697155E-01 -0.7104265525718627E-01 -0.1623570600985723E+00 -0.1258742833629069E+00  0.5405494586520383E+00  0.5887332485737448E+00
+ c 1.9  -0.1839282178542531E-03 -0.1656619796274443E-02 -0.6795446899648136E-02 -0.3650331287486369E-01 -0.6927511623412433E-01 -0.2936271425316925E+00 -0.1046239165412463E-01  0.1611067623829039E+01 -0.1479219641992383E+01
+ p   N     0.2557589206395232E+02  0.5703623612844907E+01  0.1677331702956560E+01  0.5400627669925953E+00  0.1705723292031528E+00
+ c 1.5  -0.1561062620527250E-01 -0.9666181141498610E-01 -0.3057666394426947E+00 -0.4935150214883719E+00 -0.3290605456511200E+00
+ c 1.5  -0.2266764298244858E-01 -0.1220901570742342E+00 -0.6223894954459568E+00 -0.1322457969070981E+00  0.9040696981244148E+00
+ d   N     0.8349479618492643E+00
+ c 1.1   0.1000000000000000E+01
+!
+! oxygen
+ s   O     0.156770936172E+05  0.226950968613E+04  0.495996387977E+03  0.135032137987E+03  0.423576689205E+02  0.146567437912E+02  0.536131036361E+01  0.104776599041E+01  0.310150753609E+00
+ c 1.9   0.500339063757E-03  0.408479797292E-02  0.221776672057E-01  0.895835428540E-01  0.261492221187E+00  0.455682947459E+00  0.305549380868E+00  0.185911412167E-01 -0.359594713096E-02
+ c 1.9  -0.112383775789E-03 -0.939784528872E-03 -0.498706718181E-02 -0.216901632140E-01 -0.648617253517E-01 -0.158909192348E+00 -0.137599657604E+00  0.537991715786E+00  0.594228130487E+00
+ c 1.9   0.135818769381E-03  0.131220969799E-02  0.564401381215E-02  0.325602672225E-01  0.663459027182E-01  0.295681351420E+00  0.308011996370E-01 -0.160900493281E+01  0.146766459626E+01
+ p   O     0.337819472000E+02  0.757698834043E+01  0.223424383802E+01  0.708811740555E+00  0.214921493235E+00
+ c 1.5   0.164419385202E-01  0.102669708241E+00  0.313304026679E+00  0.485240472892E+00  0.335330715627E+00
+ c 1.5  -0.250458764182E-01 -0.146756059715E+00 -0.653243117343E+00 -0.318892291762E-01  0.837273605784E+00
+ d   O     0.122077936087E+01
+ c 1.1   0.100000000000E+01
+!
+! fluorine
+ s   F     0.1310904754207437E+05  0.1932203084075569E+04  0.4272618805412485E+03  0.1172080740574711E+03  0.3839601116725058E+02  0.1440514005857247E+02  0.5781798835530558E+01  0.1289195016967573E+01  0.3817592371129920E+00
+ c 1.9  -0.8040340422068551E-03 -0.6381112653424515E-02 -0.3398597544943247E-01 -0.1297839308011652E+00 -0.3166465516282810E+00 -0.4535220144771402E+00 -0.2267073306919476E+00  0.3087121045773747E+00  0.3085705178891688E+00
+ c 1.9   0.3038084553163692E-03  0.2374595075203631E-02  0.1277310943236692E-01  0.4590690115807583E-01  0.1076100205075168E+00  0.9080714246043980E-01  0.5019749901150942E-01  0.4852032829044313E+00  0.4611115665892750E+00
+ c 1.9   0.2327551044663984E-03  0.2165184432828475E-02  0.9250603945162807E-02  0.5119673940526121E-01  0.8068885148173083E-01  0.3768392419033303E+00 -0.1654633634834280E+00 -0.1493674255193353E+01  0.1443554106537596E+01
+ p   F     0.4279974961290937E+02  0.9593299517444233E+01  0.2834499035195643E+01  0.8914315375288178E+00  0.2643476621924379E+00
+ c 1.5  -0.1742506338694211E-01 -0.1093403314320589E+00 -0.3230122505146637E+00 -0.4825317466280570E+00 -0.3281369624131293E+00
+ c 1.5  -0.2719098948122313E-01 -0.1695723204568016E+00 -0.6699570183987348E+00  0.4906074810902277E-01  0.7893398856602051E+00
+ d   F     0.1684909086474479E+01
+ c 1.1   0.9999999999999998E+00
+!
+! neon
+ s   NE    0.1558713747821658E+05  0.2283163440637858E+04  0.5125408420020093E+03  0.1458451198242025E+03  0.4835552932371320E+02  0.1791207727038505E+02  0.7129569348031266E+01  0.1639057680995982E+01  0.4843654877680875E+00
+ c 1.9  -0.6002612786956316E-03 -0.4754962190097309E-02 -0.2432666186698300E-01 -0.8648045081208144E-01 -0.2119344410934198E+00 -0.2498813455548835E+00 -0.1259935892911687E+00 -0.3405836803856344E+00 -0.3236102015630663E+00
+ c 1.9  -0.6799328474352675E-03 -0.5439998418253544E-02 -0.2765090091995857E-01 -0.1023345046595885E+00 -0.2574828855723478E+00 -0.3991459877703196E+00 -0.1907594466885402E+00  0.4586919166041895E+00  0.4569204715206794E+00
+ c 1.9   0.2507892858937013E-03  0.2348790525962088E-02  0.9516676987172103E-02  0.5130016778677122E-01  0.8306596765406096E-01  0.3881833365419795E+00 -0.1800388411354101E+00 -0.1484708299418692E+01  0.1435753797487348E+01
+ p   NE    0.5246560538396056E+02  0.1195187828511447E+02  0.3541624371945943E+01  0.1109756923304267E+01  0.3266420649050835E+00
+ c 1.5  -0.1824866307387582E-01 -0.1129810094088262E+00 -0.3288650125517940E+00 -0.4790615577001247E+00 -0.3250194355505711E+00
+ c 1.5  -0.2898961436942401E-01 -0.1851462563488678E+00 -0.6793672238284892E+00  0.9809666912473108E-01  0.7588839647996816E+00
+ d   NE    0.2277621352395503E+01
+ c 1.1   0.1000000000000000E+01
+!
+! sodium
+ s   NA    0.3272725982741360E+05  0.4904114429565074E+04  0.1115797111190130E+04  0.3154585073546483E+03  0.1023622304508199E+03  0.3641923032353085E+02  0.1370102634138623E+02  0.4690519888117931E+01  0.1743432528896274E+01  0.6064739336736980E+00  0.6124679289254783E-01  0.2483964959221912E-01
+ c 1.12   0.4411134387412304E-03  0.3415277601573022E-02  0.1759503060662857E-01  0.6938306536025188E-01  0.2068489119744581E+00  0.4108547522798540E+00  0.3790251296012341E+00  0.6894146033886499E-01 -0.4138036808801170E-02  0.4372307971573136E-02 -0.6227433171607175E-02 -0.5084396806974054E-02
+ c 1.12  -0.1079463665446553E-03 -0.8351416059089887E-03 -0.4354634704782998E-02 -0.1753050829993067E-01 -0.5656720603340062E-01 -0.1343552607785468E+00 -0.1959899761565955E+00  0.6496951225258973E-01  0.5988883979641998E+00  0.4632652353053113E+00  0.1481257528733020E-01 -0.7232512667206101E-02
+ c 1.12   0.2076915154268834E-04  0.1594351104625107E-03  0.8401129133409803E-03  0.3311409142655528E-02  0.1080843348213803E-01  0.2415034496219228E-01  0.3632474889271901E-01 -0.1559553369066819E-01 -0.9704327162108974E-01 -0.2079133558976535E+00  0.5694349786880152E+00  0.5203874320811182E+00
+ c 1.12  -0.1874042975661254E-04 -0.1460453302765131E-03 -0.7568785919567746E-03 -0.3125205539493700E-02 -0.1008282879946473E-01 -0.2635539685029170E-01 -0.4053648797856804E-01  0.1282511126517795E-01  0.1745034198319025E+00  0.1858092985775830E+00 -0.2061790492926747E+01  0.1963117829484728E+01
+ p   NA    0.2717980410441617E+03  0.6418235092367394E+02  0.2028070345531704E+02  0.7387739012191243E+01  0.2861099167148686E+01  0.1107446780792044E+01  0.4145425158905544E+00  0.8020715770657413E-01  0.2422526315026713E-01
+ c 1.9   0.1860052157223730E-02  0.1460617723971233E-01  0.6650581213316460E-01  0.1958211353827807E+00  0.3575803754874698E+00  0.4015799853861364E+00  0.2064513020315576E+00  0.1129769514263720E-01 -0.2456335141181243E-02
+ c 1.9  -0.1903051836664858E-03 -0.1516504212512087E-02 -0.6854864115802812E-02 -0.2084878113844544E-01 -0.3727796427111588E-01 -0.4669711810318931E-01 -0.2342104451992501E-01  0.3216340326205214E+00  0.7651947442361248E+00
+ c 1.9   0.2957808830420022E-03  0.2487231231404611E-02  0.1069042813603008E-01  0.3537510528732001E-01  0.5759589071871542E-01  0.9643729211347052E-01  0.5345684653873167E-01 -0.1324127048968165E+01  0.1091165381628905E+01
+ d   NA    0.9555659575897041E-01
+ c 1.1   0.1000000000000000E+01
+!
+! magnesium
+ s   MG    0.518860811956E+05  0.773581985063E+04  0.174890088861E+04  0.493384367718E+03  0.159865978816E+03  0.570577570595E+02  0.219968961522E+02  0.896737422218E+01  0.260695294427E+01  0.896282825247E+00  0.112738549164E+00  0.432614159067E-01
+ c 1.12   0.309535587189E-03  0.242421025353E-02  0.126244111216E-01  0.508259028813E-01  0.159309797880E+00  0.352728676136E+00  0.413692706660E+00  0.154755011517E+00  0.699736733357E-02  0.397601301611E-04 -0.127709316898E-02 -0.153070655391E-02
+ c 1.12  -0.783277791387E-04 -0.607748005886E-03 -0.323596451186E-02 -0.130094793739E-01 -0.444538945702E-01 -0.108972486155E+00 -0.197944470707E+00 -0.522047532423E-01  0.558967755593E+00  0.557779737973E+00  0.243627798512E-01 -0.983020239683E-02
+ c 1.12   0.159395388627E-04  0.123025920448E-03  0.659656661585E-03  0.262623586003E-02  0.910171917137E-02  0.219257494947E-01  0.417396100299E-01  0.905486838901E-02 -0.127897798217E+00 -0.262525267750E+00  0.545140933671E+00  0.567395699804E+00
+ c 1.12   0.187187037743E-04  0.147931507837E-03  0.767601870388E-03  0.325214459871E-02  0.104042179980E-01  0.288930450527E-01  0.438377041635E-01  0.271923063980E-01 -0.222994369308E+00 -0.261644201839E+00  0.203399848804E+01 -0.186816486190E+01
+ p   MG    0.379857470560E+03  0.894339258254E+02  0.282995352645E+02  0.103437876401E+02  0.404448912112E+01  0.160040339207E+01  0.620140104450E+00  0.141330950723E+00  0.446165681120E-01
+ c 1.9   0.152706220206E-02  0.123414509741E-01  0.581293916864E-01  0.180113284356E+00  0.349590125557E+00  0.411092400685E+00  0.215497530833E+00  0.140317738655E-01 -0.233864152745E-02
+ c 1.9   0.242456183844E-03  0.203013947045E-02  0.929802197355E-02  0.307015276387E-01  0.563550662078E-01  0.809872525590E-01  0.179786692842E-01 -0.452372669544E+00 -0.645344897011E+00
+ c 1.9  -0.310431072708E-03 -0.294745975446E-02 -0.116957381814E-01 -0.453245765391E-01 -0.655906167408E-01 -0.153550832212E+00  0.104375891486E-01  0.129229870907E+01 -0.119165201725E+01
+ d   MG    0.110367316900E+00
+ c 1.1   0.100000000000E+01
+!
+! aluminium
+ s   AL    0.650519275073E+05  0.981953547939E+04  0.224656761098E+04  0.636851615230E+03  0.206737041274E+03  0.737448366216E+02  0.284246544923E+02  0.116160254722E+02  0.328606598115E+01  0.116953574622E+01  0.179969461604E+00  0.679286560404E-01
+ c 1.12   0.284510157636E-03  0.218401368223E-02  0.112555076442E-01  0.454400722681E-01  0.144635508127E+00  0.332767132267E+00  0.420883182090E+00  0.185708384832E+00  0.109078630292E-01 -0.888633594242E-03  0.310392967509E-04 -0.509261447381E-03
+ c 1.12  -0.743163330734E-04 -0.564477986321E-03 -0.297722424491E-02 -0.119623982491E-01 -0.414114759487E-01 -0.104120900843E+00 -0.198606112038E+00 -0.806299551632E-01  0.543879029847E+00  0.575436343773E+00  0.289992376363E-01 -0.951296294275E-02
+ c 1.12   0.172994737372E-04  0.131432000495E-03  0.694518799708E-03  0.278925622971E-02  0.971624793527E-02  0.245457337277E-01  0.482252632270E-01  0.200113380627E-01 -0.159634728699E+00 -0.311618592670E+00  0.584236438285E+00  0.555839512706E+00
+ c 1.12   0.206611387530E-04  0.162382337588E-03  0.814968546756E-03  0.349227890081E-02  0.111550155236E-01  0.320057377660E-01  0.527341988000E-01  0.387477406490E-01 -0.269370859499E+00 -0.302975863862E+00  0.206645318489E+01 -0.186277778543E+01
+ p   AL    0.475316763701E+03  0.112025212906E+03  0.355674964513E+02  0.130433516280E+02  0.512449066213E+01  0.204547067134E+01  0.811813585717E+00  0.200465872602E+00  0.605203128074E-01
+ c 1.9   0.145532264787E-02  0.118333414080E-01  0.565038225635E-01  0.178175899031E+00  0.354601335902E+00  0.416549509990E+00  0.201146904539E+00  0.104670488174E-01 -0.281515735754E-02
+ c 1.9  -0.253690604861E-03 -0.217166742679E-02 -0.994884548589E-02 -0.341114475759E-01 -0.629807680962E-01 -0.958601212325E-01  0.490761266813E-02  0.465042904022E+00  0.634066344068E+00
+ c 1.9   0.346107046011E-03  0.323655780401E-02  0.133428961160E-01  0.516474708508E-01  0.803520531706E-01  0.171284672592E+00 -0.595541992890E-01 -0.122177910481E+01  0.115284871874E+01
+ d   AL    0.182201346318E+00
+ c 1.1   0.100000000000E+01
+!
+! silicon
+ s   SI    0.831562998544E+05  0.125211216526E+05  0.286265229695E+04  0.809740867559E+03  0.263622403837E+03  0.949492558374E+02  0.369132086084E+02  0.150216358660E+02  0.410605849110E+01  0.149818682145E+01  0.259766336366E+00  0.967527086568E-01
+ c 1.12   0.252621652440E-03  0.194312083203E-02  0.100498789342E-01  0.408392501547E-01  0.130407225719E+00  0.306392880633E+00  0.421975560814E+00  0.225352533795E+00  0.180718413378E-01  0.122121912574E-02 -0.484163667372E-02 -0.585771201646E-02
+ c 1.12  -0.689327171549E-04 -0.524569954069E-03 -0.277674695981E-02 -0.112046311053E-01 -0.388032256246E-01 -0.982947984055E-01 -0.197649148370E+00 -0.115895354750E+00  0.529342572388E+00  0.624452726188E+00 -0.494998508576E-02 -0.495994752298E-01
+ c 1.12   0.150765795490E-04  0.114828750550E-03  0.606371286369E-03  0.245330581362E-02  0.843316165738E-02  0.213797634002E-01  0.424689893281E-01  0.262353748268E-01 -0.137628418578E+00 -0.310020612160E+00  0.586388484198E+00  0.572249217918E+00
+ c 1.12  -0.204934585131E-04 -0.159886272037E-03 -0.811598904169E-03 -0.347441666807E-02 -0.112534977217E-01 -0.319548350831E-01 -0.573309844715E-01 -0.499413182731E-01  0.277446573437E+00  0.373386849847E+00 -0.211588838525E+01  0.185684405657E+01
+ p   SI    0.527638355154E+03  0.123667263087E+03  0.390884458760E+02  0.143324304915E+02  0.565066586086E+01  0.228861401894E+01  0.933515572410E+00  0.262998103795E+00  0.795208128046E-01
+ c 1.9   0.165072957032E-02  0.135359649823E-01  0.645800944997E-01  0.198503361670E+00  0.376849043448E+00  0.402862439044E+00  0.157007435040E+00  0.935254536849E-02  0.230302921405E-02
+ c 1.9  -0.355127946028E-03 -0.302799654376E-02 -0.140823994146E-01 -0.465136272930E-01 -0.838726236606E-01 -0.115539950420E+00  0.406835380644E-01  0.549989005515E+00  0.539607619517E+00
+ c 1.9   0.394206985167E-03  0.404576126622E-02  0.152687791120E-01  0.646067126093E-01  0.786382432267E-01  0.223925331007E+00 -0.198544196449E+00 -0.108766191768E+01  0.116834436330E+01
+ d   SI    0.267536526418E+00
+ c 1.1   0.100000000000E+01
+!
+! phosphorus
+ s   P     0.925305059448E+05  0.143016934076E+05  0.326330246989E+04  0.918649989865E+03  0.299872380510E+03  0.108206902140E+03  0.421555368701E+02  0.172834885649E+02  0.485613726959E+01  0.181740041733E+01  0.344788867175E+00  0.127155008672E+00
+ c 1.12   0.259450818431E-03  0.194790815295E-02  0.102142456444E-01  0.415023464220E-01  0.131625293369E+00  0.308748050818E+00  0.420581864733E+00  0.222287210188E+00  0.176424746155E-01 -0.614594599062E-03 -0.249213855632E-02 -0.351470253113E-02
+ c 1.12  -0.708812309396E-04 -0.526880654518E-03 -0.282321462720E-02 -0.114221381728E-01 -0.392342278960E-01 -0.998345293528E-01 -0.198272596896E+00 -0.114803140090E+00  0.519646839102E+00  0.601935571125E+00  0.357170710346E-01 -0.109506285521E-01
+ c 1.12   0.204839177194E-04  0.152643466289E-03  0.814788357388E-03  0.331377156303E-02  0.113017866805E-01  0.290846119782E-01  0.573525612332E-01  0.358551361713E-01 -0.187040994965E+00 -0.367393115234E+00  0.598716629097E+00  0.574272571512E+00
+ c 1.12  -0.229238530866E-04 -0.176729938993E-03 -0.899896734727E-03 -0.391493375473E-02 -0.123049226652E-01 -0.361172449699E-01 -0.612238999985E-01 -0.583381807609E-01  0.323692195515E+00  0.363015731461E+00 -0.209864909687E+01  0.182571024300E+01
+ p   P     0.110666924983E+04  0.259917010594E+03  0.786847774976E+02  0.269484216873E+02  0.100182862965E+02  0.385571354248E+01  0.150319017617E+01  0.395415585893E+00  0.116232859223E+00
+ c 1.9   0.604863759420E-03  0.539311839299E-02  0.317870881053E-01  0.128401992054E+00  0.323951030333E+00  0.458101265039E+00  0.256975169029E+00  0.153170685316E-01 -0.385482269403E-02
+ c 1.9  -0.138265424574E-03 -0.131014761495E-02 -0.736791571416E-02 -0.321520910265E-01 -0.780317777076E-01 -0.132834988312E+00 -0.134436175468E-01  0.541285309424E+00  0.567512410549E+00
+ c 1.9   0.161836407694E-03  0.184243674911E-02  0.876232342402E-02  0.451430538879E-01  0.907103142980E-01  0.213660728535E+00 -0.626944127077E-01 -0.119520449405E+01  0.118518393318E+01
+ d   P     0.371366680594E+00
+ c 1.1   0.100000000000E+01
+!
+! sulfur
+ s   S     0.1224866585447925E+06  0.1836533731885113E+05  0.4171603872154297E+04  0.1171138434731714E+04  0.3767025642795982E+03  0.1347536751362078E+03  0.5223791702328020E+02  0.2114319163961532E+02  0.5774862639242579E+01  0.2197330842078241E+01  0.4387107773629018E+00  0.1594832023778670E+00
+ c 1.12   0.2174348725293132E-03  0.1688386444674655E-02  0.8809918135456830E-02  0.3651901763923298E-01  0.1197680457529011E+00  0.2893682020409298E+00  0.4206074308026385E+00  0.2499536901349912E+00  0.2941453467854788E-01  0.8065983675237125E-02 -0.6287193662253135E-02 -0.7931995740808466E-02
+ c 1.12  -0.3376263788235098E-04 -0.2590355238826130E-03 -0.1384665218156902E-02 -0.5682639463596610E-02 -0.2016145120654209E-01 -0.5197498719192317E-01 -0.1076329510028165E+00 -0.7275475138079203E-01  0.2441776632198295E+00  0.1967304343707534E+00  0.4398202520118760E+00  0.3715608982280580E+00
+ c 1.12   0.5704827834348888E-04  0.4389331811506221E-03  0.2336199097017451E-02  0.9637074102072318E-02  0.3394195551496169E-01  0.8829071948058190E-01  0.1808613199116499E+00  0.1291946994974618E+00 -0.4872472278236836E+00 -0.7040037467171080E+00  0.4358428957397033E+00  0.4346102591273862E+00
+ c 1.12  -0.2067103751381808E-04 -0.1659632336728417E-03 -0.8428031095168009E-03 -0.3702042378033157E-02 -0.1202510186926707E-01 -0.3596467475447320E-01 -0.6568587263188175E-01 -0.6828466841570779E-01  0.3457234590576436E+00  0.3903401927438617E+00 -0.2129602104459477E+01  0.1829590214703801E+01
+ p   S     0.7772472943098543E+03  0.1849426573523234E+03  0.5968816766074420E+02  0.2198995825956402E+02  0.8559592836841766E+01  0.3403537664589768E+01  0.1349794698812391E+01  0.4377368229725888E+00  0.1345493302287684E+00
+ c 1.9   0.1446751292847745E-02  0.1165032067868186E-01  0.5592857618898645E-01  0.1847234324480973E+00  0.3853337811190394E+00  0.4270049377071728E+00  0.1435592623940681E+00  0.3282225257156071E-03 -0.1344975412719665E-02
+ c 1.9  -0.3568238772702280E-03 -0.2972341177101820E-02 -0.1402260995527533E-01 -0.4940436447055205E-01 -0.1015615312107562E+00 -0.1357504105845813E+00  0.7991424620561995E-01  0.5660368720042149E+00  0.5022791345101648E+00
+ c 1.9   0.4314253027037298E-03  0.4397072904194242E-02  0.1668402669596733E-01  0.7569558213170162E-01  0.1101181422170427E+00  0.2684614638584978E+00 -0.3671528277899265E+00 -0.9255232885870238E+00  0.1139352252903960E+01
+ d   S     0.4758127488333727E+00
+ c 1.1   0.9999999999999998E+00
+!
+! chlorine
+ s   CL    0.1376314469751578E+06  0.2043828684312256E+05  0.4618551220800526E+04  0.1300481079651205E+04  0.4219828199567501E+03  0.1513991769814861E+03  0.5864623552691920E+02  0.2378919444332958E+02  0.6689622291337665E+01  0.2590918252447588E+01  0.5499209391167597E+00  0.1981407551543766E+00
+ c 1.12   0.2212079550632760E-03  0.1738777161566142E-02  0.9105458408528441E-02  0.3726040601811605E-01  0.1209996760452456E+00  0.2931186594486165E+00  0.4255294868307161E+00  0.2489770724881679E+00  0.1799552958085542E-01 -0.7104687828270165E-02  0.5418960909209626E-03 -0.6915748820655520E-03
+ c 1.12  -0.6095701345540844E-04 -0.4743583812482005E-03 -0.2538161708300052E-02 -0.1033055252516774E-01 -0.3623625921701602E-01 -0.9489864785541820E-01 -0.1972568031030524E+00 -0.1365587816584930E+00  0.5043659549155307E+00  0.6151682448515706E+00  0.4334747839310091E-01 -0.9419158740570853E-02
+ c 1.12   0.1889574898449846E-04  0.1476593788735109E-03  0.7859694249404189E-03  0.3226427985911004E-02  0.1124372101906524E-01  0.3010023975258490E-01  0.6279805240646852E-01  0.4810114780337171E-01 -0.2152657576851418E+00 -0.4141743699839860E+00  0.6173174242293517E+00  0.5846922702758108E+00
+ c 1.12  -0.2219687685450923E-04 -0.1792815798851152E-03 -0.9126089003443539E-03 -0.3987025481426196E-02 -0.1282941661668762E-01 -0.3857498047745432E-01 -0.6960231081391399E-01 -0.7327452496026882E-01  0.3683581252796903E+00  0.4144303067163055E+00 -0.2154788569120010E+01  0.1820839069346426E+01
+ p   CL    0.6621669744386766E+03  0.1562215401598739E+03  0.4968196979873008E+02  0.1829013063952182E+02  0.7186796930184606E+01  0.2899727229092185E+01  0.1005935557372515E+01  0.3811293233322932E+00  0.1309733256649789E+00
+ c 1.9   0.2409948864064913E-02  0.1933849415952847E-01  0.8924838777688597E-01  0.2574497633144974E+00  0.4371598247338673E+00  0.3476966630968966E+00  0.5852264708619036E-01 -0.1947156096419449E-02  0.4100413422533155E-02
+ c 1.9  -0.6679278774478695E-03 -0.5328821904817486E-02 -0.2543910405111242E-01 -0.7451867833758416E-01 -0.1372396716302805E+00 -0.9361402201877220E-01  0.2656510038011496E+00  0.5570239733873944E+00  0.3436201743935998E+00
+ c 1.9   0.8373023376530272E-03  0.7353780264725440E-02  0.3170884887810781E-01  0.1082822054547110E+00  0.1558714623912915E+00  0.1931587052898610E+00 -0.9248321224492911E+00 -0.1313257249294716E+00  0.9263889234778989E+00
+ d   CL    0.6035154075889398E+00
+ c 1.1   0.9999999999999996E+00
+!
+! argon
+ s   AR    0.157390183733E+06  0.236714304822E+05  0.538809031447E+04  0.151644499015E+04  0.490286518690E+03  0.175713406589E+03  0.680420580505E+02  0.274851475459E+02  0.776824690177E+01  0.304177324220E+01  0.657914330975E+00  0.236323947467E+00
+ c 1.12   0.214611056279E-03  0.165816066506E-02  0.864609278583E-02  0.356418269107E-01  0.116761326094E+00  0.285326789824E+00  0.424568763884E+00  0.259613597616E+00  0.227711728120E-01 -0.434443616717E-02  0.117986284547E-02 -0.503569278942E-03
+ c 1.12  -0.611916799890E-04 -0.468290463455E-03 -0.249210573272E-02 -0.102256642744E-01 -0.360383661143E-01 -0.950596929048E-01 -0.199260872269E+00 -0.148852908040E+00  0.492649650265E+00  0.626646467060E+00  0.467543808183E-01 -0.959558916590E-02
+ c 1.12   0.190824763233E-04  0.146831931754E-03  0.776396120908E-03  0.321959106211E-02  0.112699074665E-01  0.305296365186E-01  0.643800683492E-01  0.538743865122E-01 -0.220506143093E+00 -0.429996960172E+00  0.630206028331E+00  0.579136050627E+00
+ c 1.12   0.226418872171E-04  0.180614645108E-03  0.904671251873E-03  0.403268385950E-02  0.128590357868E-01  0.397142029398E-01  0.712841423428E-01  0.836029548089E-01 -0.394817621632E+00 -0.406163848336E+00  0.215169043782E+01 -0.181648124552E+01
+ p   AR    0.744002518024E+03  0.178255054164E+03  0.573426133814E+02  0.212779337684E+02  0.841795484952E+01  0.342877968378E+01  0.120201308004E+01  0.456375426058E+00  0.156565367783E+00
+ c 1.9   0.245200280746E-02  0.192248040830E-01  0.880377871232E-01  0.255637113494E+00  0.438625512922E+00  0.349791057006E+00  0.557398475730E-01 -0.909987736076E-02 -0.252917243789E-03
+ c 1.9  -0.674913168437E-03 -0.525232207105E-02 -0.249907946255E-01 -0.736661324585E-01 -0.138557319968E+00 -0.905540005313E-01  0.281044257440E+00  0.556913866988E+00  0.331351186113E+00
+ c 1.9   0.914293513431E-03  0.777202880778E-02  0.337619495907E-01  0.114588508379E+00  0.171772057993E+00  0.183491843956E+00 -0.979183172233E+00 -0.353985990725E-01  0.881657504833E+00
+ d   AR    0.738575167309E+00
+ c 1.1   0.100000000000E+01
+
+}
diff --git a/lib/basis_sets/mpro/sigmaqz0.1.mpro b/lib/basis_sets/mpro/sigmaqz0.1.mpro
new file mode 100755
index 00000000..25cd2935
--- /dev/null
+++ b/lib/basis_sets/mpro/sigmaqz0.1.mpro
@@ -0,0 +1,467 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M.                                          ! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: sigmaQZ0
+! Description: sigmaQZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+                                                                                                                     spherical
+basis = { !sigma QZ
+!
+! hydrogen
+ s   H     0.2116035200427161E+03  0.3149570335890269E+02  0.7195760632952116E+01  0.2074480215647466E+01  0.7097233371318440E+00  0.2522742820568847E+00  0.9234725818851804E-01
+ c 1.7   0.6276050869660975E-03  0.4830624920218443E-02  0.2476075679753395E-01  0.9006078091261770E-01  0.2523475650139779E+00  0.4701399202559987E+00  0.2995362178778717E+00
+ c 1.7   0.2252437348199378E-02  0.1854273624026883E-01  0.8435063363535930E-01  0.3471107923655796E+00  0.7070102178044398E+00 -0.2328849394904652E+00 -0.7570565528622798E+00
+ c 1.7  -0.6713119325416639E-02 -0.3957245519396198E-01 -0.2619683361560200E+00  0.3308593789354219E+00  0.1404290865581256E+01 -0.3116784350330668E+01  0.2013879860928380E+01
+ c 1.7  -0.6986864105068438E-02 -0.4030742980516044E-01 -0.3492454416551420E+00 -0.1525251514166478E+01  0.2826384245547541E+01 -0.1775860427525989E+01  0.3912400248160146E+00
+ p   H     0.2529463642636481E+01  
+ c 1.1   0.1000000000000000E+01
+ p   H     0.8416550957209757E+00  
+ c 1.1   0.1000000000000000E+01
+ p   H     0.2938025258469202E+00
+ c 1.1   0.1000000000000000E+01
+ d   H     0.1757020504882832E+01
+ c 1.1   0.1000000000000000E+01
+ d   H     0.5922324971497107E+00
+ c 1.1   0.1000000000000000E+01
+ f   H     0.1534241060021438E+01
+ c 1.1   0.1000000000000000E+01
+!
+! helium
+ s   HE    0.4848587147171983E+03  0.7256537481582569E+02  0.1650093575682047E+02  0.4696108647612125E+01  0.1511368266792371E+01  0.5140719722598748E+00  0.1784224994169781E+00
+ c 1.7   0.1045822515328871E-02  0.8060630211932656E-02  0.3987855655700939E-01  0.1365722757168706E+00  0.3148464287336635E+00  0.4430507858386400E+00  0.2288068728644235E+00
+ c 1.7   0.1577358565794159E-02  0.1331330316018543E-01  0.7014753973671926E-01  0.3929243824594484E+00  0.7302054210634027E+00 -0.5326922083549162E+00 -0.5781665919304123E+00
+ c 1.7   0.2927043790811934E-02  0.2072136961878297E-01  0.2292202052395868E+00  0.1217358364644135E+01 -0.1444206448038243E+01 -0.2284505802365204E+00  0.7922177337974378E+00
+ c 1.7  -0.9412939458126683E-02  0.1259735855851765E-01 -0.1307712330373636E+01  0.1151980735571822E+01  0.5591999797806136E+00 -0.1780779869070936E+01  0.1182194692956978E+01
+ p   HE    0.5749586224558337E+01 
+ c 1.1   0.100000000000E+01
+ p   HE    0.1651374830491201E+01  
+ c 1.1   0.100000000000E+01
+ p   HE    0.5359390007840256E+00
+ c 1.1   0.100000000000E+01
+ d   HE    0.3997277197127918E+01  
+ c 1.1   0.100000000000E+01
+ d   HE    0.1221030833087692E+01
+ c 1.1   0.100000000000E+01
+ f   HE    0.2689092173939488E+01
+ c 1.1   0.1000000000000000E+01
+!
+! lithium
+ s   LI    0.7151862101669753E+04  0.1068818293564980E+04  0.2427954087827263E+03  0.6841026206369767E+02  0.2218194557264314E+02  0.7934616261476268E+01  0.3021219930029943E+01  0.1198179879368578E+01  0.4841458948404118E+00  0.9986373081714531E-01  0.4580265434356080E-01  0.2072116285309734E-01
+ c 1.12   0.1014324987044592E-03  0.7889631793519169E-03  0.4136830383892330E-02  0.1716491081706033E-01  0.5795324266827090E-01  0.1546551608029416E+00  0.3038879301694722E+00  0.3743035890603087E+00  0.1640160687556539E+00  0.5914445145158481E-01  0.1110301042456559E+00  0.4397111039025704E-01
+ c 1.12   0.3634242234335689E-04  0.2830480963479420E-03  0.1487904472123127E-02  0.6163354851131659E-02  0.2109128195655002E-01  0.5696814705816253E-01  0.1182303545632325E+00  0.1677750564437878E+00  0.1572117998894017E+00 -0.2657207597262538E+00 -0.5978076039117771E+00 -0.2228809963134272E+00
+ c 1.12  -0.2346748077038285E-04 -0.1862256105570570E-03 -0.9305430534957658E-03 -0.4154739208253127E-02 -0.1324316335376252E-01 -0.4076885156657909E-01 -0.7685162473976552E-01 -0.1540378972680447E+00 -0.1550786281903574E+00  0.1684223990428365E+01 -0.5421310592679536E+00 -0.9441256300823267E+00
+ c 1.12  -0.2214277998597067E-03 -0.1759920613475073E-02 -0.9067726111181814E-02 -0.3758118808415428E-01 -0.1219771668817843E+00 -0.3114344066543507E+00 -0.4864921294060424E+00 -0.1004121847128535E+00  0.1513542132030988E+01 -0.9715480799885656E+00 -0.2696017722023132E-01  0.4208202202683565E+00
+ c 1.12  -0.1476220320226186E-03 -0.9734264451178199E-03 -0.6772674459871886E-02 -0.1889410712313243E-01 -0.9446572480514966E-01 -0.1043728047321644E+00 -0.4673330316195006E+00  0.1006609479697812E+01 -0.2778231583179587E-01 -0.3174203661603712E+01  0.5294032308501354E+01 -0.2852258086844796E+01
+ p   LI    0.1869027684454385E+02  0.4004072328435793E+01  0.1145858105353701E+01  0.3684096844707549E+00  0.1274692718251664E+00  0.4868079289306204E-01  0.1870110070197966E-01
+ c 1.7   0.6133710284862765E-03  0.5083063262796737E-02  0.1962043336564959E-01  0.7219549460252769E-01  0.2426243149582320E+00  0.5170607983946727E+00  0.3232454860700422E+00
+ c 1.7   0.1582343762107310E-02  0.1226873814144345E-01  0.4359474641470417E-01  0.1013389016813029E+00  0.8341435400044493E+00 -0.7248220739537281E-01 -0.8133000050062776E+00
+ c 1.7   0.7315972935707371E-02  0.5787517592735709E-01  0.3244654973788249E+00  0.8360561698073540E+00 -0.4473720938016568E+00 -0.6792525345322816E+00  0.6885957467040502E+00
+ c 1.7   0.1017620079947706E-01  0.5404216499239408E-01  0.6559863530611441E+00  0.2326380627053353E-02 -0.1514299224248706E+01  0.2164634473653466E+01 -0.1247728370685053E+01
+ d   LI    0.5827838127440488E+00  
+ c 1.1   0.100000000000E+01
+ d   LI    0.1612708700863663E+00  
+ c 1.1   0.100000000000E+01
+ d   LI    0.6268969023938201E-01
+ c 1.1   0.100000000000E+01
+ f   LI    0.2099272522255428E+00 
+ c 1.1   0.100000000000E+01
+ f   LI    0.8448871191475195E-01
+ c 1.1   0.100000000000E+01
+ g   LI    0.2380644792495623E+00
+ c 1.1   0.1000000000000000E+01
+!
+! beryllium
+ s   BE    0.220510118798E+05  0.312289583314E+04  0.675827943909E+03  0.184833365854E+03  0.586662699434E+02  0.205815200280E+02  0.762168900774E+01  0.291944609161E+01  0.114175430558E+01  0.283739278281E+00  0.125699949879E+00  0.488398639517E-01
+ c 1.12   0.561040889116E-04  0.474291318680E-03  0.263201714838E-02  0.113794148088E-01  0.405994262036E-01  0.120120800647E+00  0.278417982671E+00  0.422807827156E+00  0.267338493360E+00  0.198289966559E-01 -0.751235598049E-02  0.130130392921E-02
+ c 1.12  -0.101408488079E-04 -0.861898032482E-04 -0.477644774088E-03 -0.208337585922E-02 -0.746905666481E-02 -0.231161126642E-01 -0.572536785546E-01 -0.112525837343E+00 -0.136748287934E+00  0.165293507979E+00  0.559619359722E+00  0.397058205863E+00
+ c 1.12   0.138698281393E-04  0.113089263464E-03  0.634317121741E-03  0.273875506543E-02  0.102360492764E-01  0.305946694873E-01  0.826053580073E-01  0.145264506749E+00  0.235291013082E+00 -0.108445555017E+01 -0.463499856236E+00  0.131295837026E+01
+ c 1.12   0.159461082119E-04  0.173512248601E-03  0.708954553349E-03  0.475904757378E-02  0.866971845017E-02  0.625121034924E-01  0.567956138768E-01  0.421153541850E+00 -0.104393753084E+00 -0.288864995285E+01  0.431885797090E+01 -0.206910418052E+01
+ c 1.12   0.378251700752E-04  0.537059087727E-03  0.110359761623E-02  0.158724190578E-01  0.140221093242E-01  0.249409473046E+00  0.664238479276E-01  0.141044083146E+01 -0.308887321470E+01  0.365039641647E+01 -0.312304959045E+01  0.105541413538E+01
+ p   BE    0.327885758545E+03  0.150156831076E+02  0.333520629233E+01  0.919250760668E+00  0.307072827193E+00  0.117096368893E+00  0.448700703791E-01
+ c 1.7  -0.583734047224E-04 -0.373662979585E-02 -0.247532583624E-01 -0.105418735746E+00 -0.305119937500E+00 -0.485747180519E+00 -0.276595884873E+00
+ c 1.7  -0.311334523564E-04 -0.198266778611E-02 -0.715869467623E-02  0.175491737344E-01 -0.710274218100E+00 -0.226403992239E+00  0.106132742175E+01
+ c 1.7  -0.307827728188E-03 -0.177217872331E-01 -0.188796451541E+00 -0.891027126089E+00  0.782488152574E-01  0.989085632251E+00 -0.668117416001E+00
+ c 1.7  -0.467035534610E-03 -0.151600105616E-01 -0.429396657521E+00 -0.619504959076E+00  0.203512771082E+01 -0.233441086833E+01  0.120099513214E+01
+ d   BE    0.106293641021E+01  
+ c 1.1   0.100000000000E+01
+ d   BE    0.283123662804E+00  
+ c 1.1   0.100000000000E+01
+ d   BE    0.928485639454E-01
+ c 1.1   0.100000000000E+01
+ f   BE    0.125279358277E+01  
+ c 1.1   0.100000000000E+01
+ f   BE    0.297308671477E+00
+ c 1.1   0.100000000000E+01
+ g   BE    0.536735284208E+00
+ c 1.1   0.100000000000E+01
+!
+! boron
+ s   B     0.247702232109E+05  0.369514297531E+04  0.837808873876E+03  0.236687173898E+03  0.768347961549E+02  0.274715913413E+02  0.105119153832E+02  0.423244275348E+01  0.174396730530E+01  0.483930404496E+00  0.201781510089E+00  0.782701815155E-01
+ c 1.12   0.847833374195E-04  0.662908029735E-03  0.347939519317E-02  0.144655039890E-01  0.500608873007E-01  0.141118256651E+00  0.300277503453E+00  0.407617184044E+00  0.231034193906E+00  0.125806043853E-01 -0.129925990106E-01 -0.403196715248E-02
+ c 1.12  -0.157155428235E-04 -0.123637878767E-03 -0.644826626116E-03 -0.273060469057E-02 -0.947177109868E-02 -0.285539623285E-01 -0.656640627897E-01 -0.125682654336E+00 -0.120834032669E+00  0.236588714563E+00  0.571953353460E+00  0.329500966240E+00
+ c 1.12   0.221989434449E-04  0.173761877623E-03  0.907522884011E-03  0.381659680841E-02  0.135306888373E-01  0.407054319103E-01  0.961349300491E-01  0.184696036265E+00  0.199221002944E+00 -0.128024157596E+01 -0.100659316105E+00  0.114092678316E+01
+ c 1.12   0.271448379324E-04  0.279514816400E-03  0.940949017070E-03  0.695144082349E-02  0.107693731141E-01  0.869972488165E-01  0.430468476488E-01  0.629534433239E+00 -0.562607239038E+00 -0.211657834521E+01  0.370761507268E+01 -0.199511844686E+01
+ c 1.12   0.428281143290E-04  0.584343413047E-03  0.108747148595E-02  0.165765849117E-01  0.674376451713E-02  0.232942105138E+00 -0.370973863796E-01  0.167345298747E+01 -0.359578534853E+01  0.419460554730E+01 -0.355512497967E+01  0.130800896147E+01
+ p   B     0.419515297259E+02  0.972373630990E+01  0.295045902176E+01  0.103345275029E+01  0.399708950372E+00  0.158935660696E+00  0.601884097012E-01
+ c 1.7   0.182741245572E-02  0.132576785659E-01  0.561184647328E-01  0.172499524326E+00  0.338794046299E+00  0.429587215485E+00  0.221591674818E+00
+ c 1.7  -0.229170101270E-02 -0.183565050690E-01 -0.628857813530E-01 -0.284914151243E+00 -0.693148581199E+00  0.416847404672E+00  0.652817290885E+00
+ c 1.7  -0.668344871101E-02 -0.521883670963E-01 -0.303839763773E+00 -0.869115621984E+00  0.778724761551E+00  0.609209920005E+00 -0.818132950161E+00
+ c 1.7  -0.164062316802E-01 -0.833877323713E-01 -0.960507650484E+00  0.562831514853E+00  0.972146222968E+00 -0.176602338043E+01  0.108127925337E+01
+ d   B     0.119808123284E+01  
+ c 1.1   0.100000000000E+01
+ d   B     0.409182945477E+00  
+ c 1.1   0.100000000000E+01
+ d   B     0.147265740758E+00
+ c 1.1   0.100000000000E+01
+ f   B     0.848279831713E+00 
+ c 1.1   0.100000000000E+01
+ f   B     0.294148109932E+00
+ c 1.1   0.100000000000E+01
+ g   B     0.661397213139E+00
+ c 1.1   0.100000000000E+01
+!
+! carbon
+ s   C     0.4529529897153225E+05  0.6596963979891528E+04  0.1458323852931279E+04  0.4052918697108038E+03  0.1298660894854921E+03  0.4574399921969370E+02  0.1721070209122770E+02  0.6797661977660973E+01  0.2750277750123246E+01  0.7817639861735378E+00  0.3204292375852224E+00  0.1202651631852148E+00
+ c 1.12   0.6387359006056888E-04  0.5190723263165580E-03  0.2812987829033888E-02  0.1192562577912805E-01  0.4247502865071178E-01  0.1253299103189696E+00  0.2843452870118111E+00  0.4149210872383134E+00  0.2551062425786876E+00  0.2147909677791715E-01 -0.4700858317251726E-02  0.1284076997473067E-02
+ c 1.12  -0.1356113973458062E-04 -0.1110191218680605E-03 -0.5977754348919198E-03 -0.2573681439975442E-02 -0.9192194341755673E-02 -0.2871387200425127E-01 -0.7008284901000188E-01 -0.1379922964524868E+00 -0.1351774327291214E+00  0.2261819428196504E+00  0.5767799010511033E+00  0.3400545985586380E+00
+ c 1.12   0.1761741500506033E-04  0.1426588533732172E-03  0.7787413398988626E-03  0.3298709386332982E-02  0.1211698621420723E-01  0.3733888777528199E-01  0.9658578282641070E-01  0.1894582988945921E+00  0.2330298726825249E+00 -0.1277673499901640E+01 -0.1106624360430226E+00  0.1122584133541342E+01
+ c 1.12  -0.2139496386073988E-04 -0.2499522029651055E-03 -0.7850309602278659E-03 -0.6616977139428719E-02 -0.9242335596212606E-02 -0.8927948946753540E-01 -0.3939644060466180E-01 -0.6745455116588958E+00  0.6068398108762550E+00  0.2000906505273510E+01 -0.3492916654974819E+01  0.1873951498475300E+01
+ c 1.12   0.2449749660381941E-04  0.4848522846330474E-03  0.5137184189053536E-03  0.1443183460284805E-01 -0.1674894399969287E-02  0.2174143516543153E+00 -0.1360646636195921E+00  0.1892020688617726E+01 -0.3778570061677182E+01  0.4267561355880889E+01 -0.3512927481879973E+01  0.1284711430231726E+01
+ p   C     0.5823136715054405E+02  0.1358137602435895E+02  0.4165059075598005E+01  0.1483163849071533E+01  0.5751891317588066E+00  0.2233844730068058E+00  0.8677881048653807E-01
+ c 1.7   0.2294800798164384E-02  0.1660401103294188E-01  0.7089462519412160E-01  0.2011401571689742E+00  0.3697333901181279E+00  0.4046460651215248E+00  0.1760290513165390E+00
+ c 1.7  -0.2663267654829658E-02 -0.2116888471632285E-01 -0.7296631021316821E-01 -0.3394373063497136E+00 -0.6174938023256455E+00  0.5179944569256500E+00  0.5773051594194387E+00
+ c 1.7  -0.6494648080402353E-02 -0.5319971275675475E-01 -0.2678501224389019E+00 -0.8955082485282138E+00  0.8990396193035181E+00  0.5450230857514716E+00 -0.8601483474901703E+00
+ c 1.7   0.1255296081085390E-01  0.5535357348714944E-01  0.7104126268136121E+00 -0.2315805261560672E-01 -0.1559772469412343E+01  0.2230790638008553E+01 -0.1325749659734857E+01
+ d   C     0.1750539996550934E+01
+ c 1.1   0.9999999999999998E+00
+ d   C     0.6317743460590992E+00  
+ c 1.1   0.9999999999999998E+00
+ d   C     0.2337636372182323E+00
+ c 1.1   0.9999999999999998E+00
+ f   C     0.1246027929370702E+01
+ c 1.1   0.9999999999999998E+00
+ f   C     0.4264699127632702E+00
+ c 1.1   0.9999999999999998E+00
+ g   C     0.9880928669895198E+00
+ c 1.1   0.9999999999999998E+00
+!
+! nitrogen
+ s   N     0.4558600923962941E+05  0.6963865214014055E+04  0.1602584493753873E+04  0.4575893020970692E+03  0.1511441630468096E+03  0.5561023938220758E+02  0.2194573761284101E+02  0.9036547797234970E+01  0.3762802533096778E+01  0.1123988537452199E+01  0.4511028108032781E+00  0.1668059994569991E+00
+ c 1.12   0.6168881628495232E-04  0.4681496116740373E-03  0.2417293582865187E-02  0.9949476764959149E-02  0.3343607671960941E-01  0.9302175616654589E-01  0.2023476015477833E+00  0.3158331523782676E+00  0.2299135962020909E+00 -0.1960723269182198E+00 -0.5124036826660270E+00 -0.2918168108800570E+00
+ c 1.12  -0.7137938767878878E-04 -0.5403299084944167E-03 -0.2796412532737293E-02 -0.1142694031821681E-01 -0.3831708781626431E-01 -0.1036034886462021E+00 -0.2171019140418493E+00 -0.2850343657016460E+00 -0.1523569527405710E+00 -0.1310719536190108E+00 -0.2730333056634036E+00 -0.1594048360355246E+00
+ c 1.12  -0.2623781802964361E-04 -0.1974090789920630E-03 -0.1033080835642949E-02 -0.4219111287482615E-02 -0.1467779912852429E-01 -0.4189221457585292E-01 -0.1025659495420143E+00 -0.1988952432873188E+00 -0.2161524151089522E+00  0.1265478175486275E+01  0.1060411603401250E+00 -0.1108434049073771E+01
+ c 1.12  -0.3233226949476983E-04 -0.3289437980547062E-03 -0.1045223509965814E-02 -0.8038940113022012E-02 -0.1122631728542372E-01 -0.9836328262151510E-01 -0.3887486877861843E-01 -0.6873482523137949E+00  0.6445589708591418E+00  0.1913680084874304E+01 -0.3377650413295714E+01  0.1831045353763701E+01
+ c 1.12  -0.3752699826746837E-04 -0.6344985668373912E-03 -0.7303940422972273E-03 -0.1737272863596849E-01  0.1705278035408238E-02 -0.2455108802102793E+00  0.1632198547223241E+00 -0.1960397563636909E+01  0.3991161042044152E+01 -0.4387753315189499E+01  0.3467066711037012E+01 -0.1259550305303324E+01
+ p   N     0.9314772036923955E+02  0.2191757974579253E+02  0.6840535382158940E+01  0.2434103743104392E+01  0.9266796310920945E+00  0.3497825128209006E+00  0.1290886685612419E+00
+ c 1.7  -0.1942282650245829E-02 -0.1438150465465661E-01 -0.6314514075091759E-01 -0.1887426186886432E+00 -0.3649918905078250E+00 -0.4176710444627271E+00 -0.1955094951442867E+00
+ c 1.7  -0.2532440219663964E-02 -0.2061284410386553E-01 -0.7988759235382319E-01 -0.3325541308486901E+00 -0.6083952314594606E+00  0.4715019656826517E+00  0.5895807990702683E+00
+ c 1.7  -0.5333861189511481E-02 -0.4827650374210555E-01 -0.2297028756505530E+00 -0.8687549639435365E+00  0.7504776057797010E+00  0.6628924035950959E+00 -0.9010324960010966E+00
+ c 1.7  -0.1112482392573648E-01 -0.4465381822937768E-01 -0.6205599947843735E+00 -0.2166542608682859E+00  0.1725604661722467E+01 -0.2174317271332359E+01  0.1230395685345740E+01
+ d   N     0.2811594541757228E+01 
+ c 1.1   0.9999999999999996E+00
+ d   N     0.9933984611546955E+00  
+ c 1.1   0.9999999999999996E+00
+ d   N     0.3528244536136095E+00
+ c 1.1   0.9999999999999996E+00
+ f   N     0.1884963807655133E+01 
+ c 1.1   0.9999999999999996E+00
+ f   N     0.6411273936859971E+00
+ c 1.1   0.9999999999999996E+00
+ g   N     0.1359207158579007E+01
+ c 1.1   0.9999999999999996E+00
+!
+! oxygen
+ s   O     0.697304904046E+05  0.114734887984E+05  0.267702822336E+04  0.733767820537E+03  0.225795733816E+03  0.769851682639E+02  0.286750746270E+02  0.115082853123E+02  0.479342702695E+01  0.152935837704E+01  0.596875068400E+00  0.218378841548E+00
+ c 1.12   0.735092100200E-04  0.509983513968E-03  0.270759754115E-02  0.121614816661E-01  0.458560677557E-01  0.138195842395E+00  0.303593850890E+00  0.407203608084E+00  0.226603867314E+00  0.190750725030E-01 -0.193498853119E-02  0.895256447742E-03
+ c 1.12  -0.166672043121E-04 -0.116199330780E-03 -0.614052884799E-03 -0.279474644418E-02 -0.106306742990E-01 -0.339709915249E-01 -0.821451369517E-01 -0.151202526995E+00 -0.124557920849E+00  0.251607065087E+00  0.589636114005E+00  0.313527079528E+00
+ c 1.12   0.217995312801E-04  0.150060670909E-03  0.806172842253E-03  0.361234507969E-02  0.140454538441E-01  0.445833139250E-01  0.113689206282E+00  0.218773518000E+00  0.209342440306E+00 -0.134271849759E+01  0.281343523208E-01  0.103153944687E+01
+ c 1.12   0.257777282816E-04  0.263383736332E-03  0.792539041932E-03  0.697753949270E-02  0.117559498478E-01  0.101425565090E+00  0.496626361009E-01  0.819531867873E+00 -0.985595214780E+00 -0.143174740358E+01  0.300000144933E+01 -0.173393848587E+01
+ c 1.12  -0.289645169832E-04 -0.413117865831E-03 -0.689900071214E-03 -0.115364695384E-01 -0.731625526667E-02 -0.183121598995E+00  0.367402229220E-01 -0.177993875844E+01  0.404513506397E+01 -0.461426462606E+01  0.363070706213E+01 -0.137517786863E+01
+ p   O     0.127242514044E+03  0.299891092611E+02  0.936783296102E+01  0.335224755734E+01  0.126847557002E+01  0.465964019840E+00  0.164425123483E+00
+ c 1.7   0.190768109660E-02  0.144334352577E-01  0.644842250094E-01  0.190203058364E+00  0.361356891433E+00  0.414958708987E+00  0.212136495794E+00
+ c 1.7  -0.265169083771E-02 -0.220021194128E-01 -0.897601719436E-01 -0.360613588957E+00 -0.573612010013E+00  0.485592897417E+00  0.552728493732E+00
+ c 1.7   0.519278975991E-02  0.477252695332E-01  0.232102637352E+00  0.892467918169E+00 -0.871985527338E+00 -0.504752005465E+00  0.825916486387E+00
+ c 1.7   0.110796986946E-01  0.369102000260E-01  0.633555935246E+00  0.132135208203E+00 -0.158165729041E+01  0.204740484050E+01 -0.118981999982E+01
+ d   O     0.475231078371E+01  
+ c 1.1   0.100000000000E+01
+ d   O     0.154842334451E+01  
+ c 1.1   0.100000000000E+01
+ d   O     0.524575390178E+00
+ c 1.1   0.100000000000E+01
+ f   O     0.252472944598E+01 
+ c 1.1   0.100000000000E+01
+ f   O     0.883406459494E+00
+ c 1.1   0.100000000000E+01
+ g   O     0.170193698199E+01
+ c 1.1   0.100000000000E+01
+!
+! fluorine
+ s   F     0.8540152703291904E+05  0.1289047751955825E+05  0.2942370265730536E+04  0.8315685153974576E+03  0.2706531601535530E+03  0.9735134079415771E+02  0.3756064119042376E+02  0.1522080471149763E+02  0.6309413759417776E+01  0.1936262581600020E+01  0.7587949957751952E+00  0.2787566070776886E+00
+ c 1.12  -0.7558686060325144E-04 -0.5815537855047983E-03 -0.3043887998220777E-02 -0.1271548713788200E-01 -0.4414423970629506E-01 -0.1271293962035180E+00 -0.2831504737392242E+00 -0.4197714277085938E+00 -0.2679723285330135E+00  0.1395893285403749E+00  0.3455236064514363E+00  0.1778342711193386E+00
+ c 1.12   0.3208327352369933E-04  0.2460098263800100E-03  0.1292073327921060E-02  0.5342110407596844E-02  0.1848899949969758E-01  0.5103307652185402E-01  0.1067811563037774E+00  0.1155257622843640E+00  0.3755105219047868E-01  0.2286146007173278E+00  0.4703869384745376E+00  0.2466109164522680E+00
+ c 1.12   0.2394172307650491E-04  0.1858164671852319E-03  0.9645824925022187E-03  0.4113643027021798E-02  0.1434699730289507E-01  0.4462164135069401E-01  0.1074891189719383E+00  0.2306263656334215E+00  0.1881422879556214E+00 -0.1357118013261452E+01  0.8730657282080410E-01  0.1006665566144005E+01
+ c 1.12   0.2862257724728235E-04  0.3239642725176096E-03  0.9086254007894208E-03  0.8307239991271703E-02  0.9174851116551072E-02  0.1091928849365886E+00  0.2312691105351791E-01  0.8592828634164154E+00 -0.1029019001073455E+01 -0.1371313108675213E+01  0.2971069897641451E+01 -0.1742303920913812E+01
+ c 1.12  -0.4242278847520616E-04 -0.4654971926892366E-03 -0.1235519210378237E-02 -0.1212767688611523E-01 -0.1132430371322377E-01 -0.1694134062418757E+00 -0.4904901602239242E-01 -0.1589505589598975E+01  0.3755661900064052E+01 -0.4398252408298287E+01  0.3586454801402470E+01 -0.1380509008493250E+01
+ p   F     0.1366675569327281E+03  0.3209243366559625E+02  0.1001603315897243E+02  0.3618343041860722E+01  0.1382967667730884E+01  0.5181407950751145E+00  0.1843629550205117E+00
+ c 1.7  -0.2636815906627392E-02 -0.1981100354441751E-01 -0.8505245588978613E-01 -0.2266199795132147E+00 -0.3727899278708030E+00 -0.3833023296536459E+00 -0.1782741471094225E+00
+ c 1.7  -0.3841673414175819E-02 -0.3116369973417111E-01 -0.1282590660749688E+00 -0.4658558922038402E+00 -0.4198779681083309E+00  0.5982240520192980E+00  0.4323870367501294E+00
+ c 1.7   0.8318464788274870E-02  0.6044988672466163E-01  0.3759282256753899E+00  0.7907824950851153E+00 -0.1263692162036325E+01  0.2544548550504220E-01  0.6231123951780294E+00
+ c 1.7  -0.1807388702401036E-01 -0.7590124829327732E-01 -0.1088282955164268E+01  0.1117270018254760E+01  0.2257588500272735E+00 -0.1285749646251138E+01  0.9954173193069141E+00
+ d   F     0.4946269529122075E+01  
+ c 1.1   0.9999999999999996E+00
+ d   F     0.1733119724355515E+01  
+ c 1.1   0.9999999999999996E+00
+ d   F     0.6094546616649609E+00
+ c 1.1   0.9999999999999996E+00
+ f   F     0.3433364399630168E+01 
+ c 1.1   0.9999999999999996E+00
+ f   F     0.1164103831111596E+01
+ c 1.1   0.9999999999999996E+00
+ g   F     0.2371486749203138E+01
+ c 1.1   0.9999999999999996E+00
+!
+! neon
+ s   NE    0.1164152476783856E+06  0.1734475298726180E+05  0.3898781505134204E+04  0.1094105708887066E+04  0.3530153864799757E+03  0.1253578402875005E+03  0.4775869175135436E+02  0.1924186164617692E+02  0.7959258211819787E+01  0.2482633520760004E+01  0.9721766702560117E+00  0.3532603402907154E+00
+ c 1.12  -0.4287710541628525E-04 -0.3370400743867767E-03 -0.1798200456087410E-02 -0.7524266045081895E-02 -0.2651812792685293E-01 -0.7641714874246257E-01 -0.1665806772486519E+00 -0.2074752784694832E+00 -0.9931180089537303E-01 -0.1874779448805417E+00 -0.3802300331809008E+00 -0.2054406437161634E+00
+ c 1.12  -0.5919207580862853E-04 -0.4668480434283472E-03 -0.2480178620801374E-02 -0.1046865701593004E-01 -0.3701018758488606E-01 -0.1099148777652249E+00 -0.2512895152797724E+00 -0.3851081676145106E+00 -0.2575697620175488E+00  0.1816229123977971E+00  0.4431463237572049E+00  0.2354532829809413E+00
+ c 1.12   0.2135548426580091E-04  0.1734653737050608E-03  0.9163209294912054E-03  0.3904375373368035E-02  0.1394352898827963E-01  0.4437598696411416E-01  0.1102387817581453E+00  0.2342409171747064E+00  0.1964548838327406E+00 -0.1359106986752668E+01  0.7892530597993989E-01  0.1004214945609249E+01
+ c 1.12   0.2711059317592402E-04  0.3042674473374936E-03  0.8621615565062058E-03  0.7961681281739496E-02  0.9132109176270050E-02  0.1078829822750992E+00  0.2431140137469545E-01  0.8967836210157265E+00 -0.1095321122588058E+01 -0.1299322839477843E+01  0.2891904250293273E+01 -0.1697713582675987E+01
+ c 1.12   0.4263935331140503E-04  0.4113746688755964E-03  0.1036353630476046E-02  0.1125725234674782E-01  0.1544188705801672E-01  0.1498891346478001E+00  0.8523483092161052E-01  0.1546070208825019E+01 -0.3766092945214526E+01  0.4456353986973241E+01 -0.3608477240052479E+01  0.1383329854325234E+01
+ p   NE    0.1667298078484559E+03  0.3923242405036569E+02  0.1228683425146198E+02  0.4451196541096365E+01  0.1696978121542429E+01  0.6307081641928195E+00  0.2229132651852507E+00
+ c 1.7  -0.2795148004782417E-02 -0.2104030253374860E-01 -0.8994615058101021E-01 -0.2344008212168022E+00 -0.3760094820137422E+00 -0.3766774707642643E+00 -0.1718671650957083E+00
+ c 1.7  -0.4190301338033627E-02 -0.3394455143403183E-01 -0.1425992462113364E+00 -0.4931569308415668E+00 -0.3643549224362700E+00  0.6137894881071363E+00  0.3979709043800961E+00
+ c 1.7   0.9163486170041795E-02  0.6231815763988004E-01  0.4202260165461886E+00  0.7338026118568928E+00 -0.1339245167609446E+01  0.1771791355953848E+00  0.5506535241151871E+00
+ c 1.7   0.1882300756753639E-01  0.8593047617377544E-01  0.1157403274138158E+01 -0.1387149806468683E+01  0.1420960373394941E+00  0.1025704467800513E+01 -0.9108859976458117E+00
+ d   NE    0.6339529384731254E+01  
+ c 1.1   0.100000000000E+01
+ d   NE    0.2218032494878684E+01  
+ c 1.1   0.100000000000E+01
+ d   NE    0.7738288673546861E+00
+ c 1.1   0.100000000000E+01
+ f   NE    0.4536351874282573E+01  
+ c 1.1   0.100000000000E+01
+ f   NE    0.1570530495099006E+01
+ c 1.1   0.100000000000E+01
+ g   NE    0.2990630546610802E+01
+ c 1.1   0.1000000000000001E+01
+!
+! sodium
+ s   NA    0.4567858133945166E+06  0.6767018966782745E+05  0.1515999764463649E+05  0.4213670542560053E+04  0.1340303280613203E+04  0.4761934702646867E+03  0.1849284212557213E+03  0.7701446175922318E+02  0.3343106800991053E+02  0.1493585421479702E+02  0.6742452744624473E+01  0.2710034975709249E+01  0.1122821590820789E+01  0.4595897974472915E+00  0.6130992828083046E-01  0.2392338604343024E-01
+ c 1.16   0.1644620134052769E-04  0.1305471179355102E-03  0.6998901420792411E-03  0.3047225811547136E-02  0.1128689383027373E-01  0.3581220070848642E-01  0.9612520573732443E-01  0.2116639936154097E+00  0.3496406188899484E+00  0.3284320477161380E+00  0.1099006921230363E+00  0.6095656121259538E-02  0.1259078037804838E-02  0.4515861894154825E-03 -0.1331041468041955E-02 -0.1087691230645444E-02
+ c 1.16  -0.4016090026810362E-05 -0.3193362197362887E-04 -0.1708208556829539E-03 -0.7473031093785868E-03 -0.2774681321251160E-02 -0.8983541763166777E-02 -0.2486537187884070E-01 -0.5994527584322267E-01 -0.1169443481625529E+00 -0.1636921350789761E+00 -0.4384277566567903E-01  0.3323570474527623E+00  0.5612490576619287E+00  0.2519370804842881E+00  0.4300109242938606E-02 -0.1501258619267861E-02
+ c 1.16   0.6396918542634045E-06  0.5088362005124675E-05  0.2742875323264346E-04  0.1184875323661986E-03  0.4457296370308527E-03  0.1426525815085206E-02  0.3992568092340645E-02  0.9510328967022750E-02  0.1893856039137614E-01  0.2571556287296364E-01  0.8599198331801772E-02 -0.6205359307234704E-01 -0.1118677028430843E+00 -0.1639068982408521E+00  0.6137714406024997E+00  0.4900622895728902E+00
+ c 1.16  -0.7730123526695386E-06 -0.6066294734991620E-05 -0.3067185751073139E-04 -0.1493609742083962E-03 -0.4944048185736016E-03 -0.1857798693365109E-02 -0.4434818270037656E-02 -0.1360188394113826E-01 -0.2318344561441817E-01 -0.5141810151013682E-01  0.1464930541683800E-01  0.6674119964136505E-01  0.2647450523930993E+00  0.9493410198362548E-02 -0.1933895802088324E+01  0.1867867459656161E+01
+ c 1.16  -0.9138042747166869E-06 -0.6177734658664319E-05 -0.3191656979722978E-04 -0.1521011307713609E-03 -0.5525141581071044E-03 -0.2733351820993701E-02 -0.6582359007165714E-02 -0.3782910175590976E-01 -0.9077449387906124E-01 -0.2554091786238193E+00  0.3613409516930488E-01  0.6554796474756512E+00  0.1071095154523364E+01 -0.2092358235261248E+01  0.1272490769211908E+01 -0.7446034585481731E+00
+ c 1.16  -0.1261835919941264E-04 -0.9791272142559012E-04 -0.4824739867109568E-03 -0.3022184755026529E-02 -0.6034449408347979E-02 -0.3805853237937393E-01 -0.3777025136300854E-01 -0.1726665284935091E+00  0.2705541493779453E+00 -0.1693246659922160E+00  0.1809711154960917E+01 -0.5184989660686528E+01  0.6074816256134630E+01 -0.3139685169377254E+01  0.9206254916997384E+00 -0.4736364016029404E+00
+ p   NA    0.4167564703216248E+03  0.9867351187273105E+02  0.3153013928420249E+02  0.1162825913279579E+02  0.4692488158551839E+01  0.1972045925068591E+01  0.8401585539604246E+00  0.3642100206230126E+00  0.2099939956469425E+00  0.8265251241315186E-01  0.3225806420987274E-01  0.1318586042140035E-01
+ c 1.12   0.8972103356717512E-03  0.7331539177452925E-02  0.3564863026889967E-01  0.1186451792505209E+00  0.2573166951390041E+00  0.3611180053466609E+00  0.3242755922729600E+00  0.1315835512392417E+00  0.1268171645205866E-01  0.4954648466301451E-02 -0.1169032511134262E-02  0.3926305777875230E-03
+ c 1.12  -0.9111255819931712E-04 -0.7450272995587449E-03 -0.3649063910695654E-02 -0.1224074498778369E-01 -0.2699698251035873E-01 -0.3774495075784556E-01 -0.3813084153070934E-01 -0.2137012716408880E-01  0.1811782167180182E-01  0.2346469893518120E+00  0.5866446177970583E+00  0.2799702862114967E+00
+ c 1.12   0.1404163457328661E-03  0.1199847048551759E-02  0.5652288854371844E-02  0.2014175364452784E-01  0.4198600967235549E-01  0.6875096793420975E-01  0.5364035948187180E-01  0.1480229883193473E+00 -0.1670146379136797E+00 -0.1059564669655690E+01  0.3191003431346125E+00  0.6706251162153770E+00
+ c 1.12  -0.2147128049162046E-03 -0.2366792644967696E-02 -0.8980461214735455E-02 -0.4173937768297232E-01 -0.5787789396620493E-01 -0.1754922452767385E+00  0.9609628986263473E-01 -0.1070872638712986E+01  0.2357359267599554E+01 -0.9049782655572400E+00 -0.8616884697829739E+00  0.9659491903314900E+00
+ c 1.12   0.1280260888873505E-02  0.1106892156476602E-01  0.5379177351909400E-01  0.1892821726931073E+00  0.3184377878170278E+00  0.3871707117056373E+00 -0.3901330934783461E+00 -0.1730629627783892E+01  0.1488435461360830E+01  0.2718844983456556E+00 -0.8634339778846331E+00  0.5666835849519836E+00
+ d   NA    0.3903530245715423E+00  
+ c 1.1   0.100000000000E+01
+ d   NA    0.1035593074779975E+00  
+ c 1.1   0.100000000000E+01
+ d   NA    0.4094945768031644E-01
+ c 1.1   0.100000000000E+01
+ f   NA    0.1290736383994759E+00  
+ c 1.1   0.100000000000E+01
+ f   NA    0.7143933564535088E-01
+ c 1.1   0.100000000000E+01
+ g   NA    0.1147140959802120E+00
+ c 1.1   0.9999999999999998E+00
+!
+! magnesium
+ s   MG    0.302853968211E+06  0.458434683970E+05  0.105480083457E+05  0.302277778178E+04  0.999204872508E+03  0.363884704361E+03  0.142402277988E+03  0.588227670510E+02  0.253557883630E+02  0.111184632594E+02  0.393734622167E+01  0.167478116580E+01  0.699144560587E+00  0.152856095428E+00  0.796128176051E-01  0.337820474575E-01
+ c 1.16   0.340393464606E-04  0.260228916846E-03  0.134606500826E-02  0.553930799380E-02  0.194082355277E-01  0.591172481122E-01  0.151396807202E+00  0.300676664950E+00  0.381213501029E+00  0.213305548377E+00  0.227141229856E-01 -0.254742333319E-02  0.176876008823E-02 -0.134915503694E-02 -0.153947465449E-02 -0.133160464632E-02
+ c 1.16  -0.857622733771E-05 -0.653968104476E-04 -0.340336270337E-03 -0.139497936794E-02 -0.497661750334E-02 -0.153721827993E-01 -0.422524903862E-01 -0.936352925222E-01 -0.163622912936E+00 -0.123174541944E+00  0.244462851533E+00  0.576593643226E+00  0.326701573283E+00  0.153219978976E-01 -0.736924815204E-02  0.140781366041E-02
+ c 1.16   0.176138324856E-05  0.135252352820E-04  0.704265890248E-04  0.289041590494E-03  0.103093492930E-02  0.318093874645E-02  0.874504761155E-02  0.193757123415E-01  0.340617402870E-01  0.261342973239E-01 -0.549497340664E-01 -0.158717060173E+00 -0.203278678261E+00  0.229954611121E+00  0.559956342050E+00  0.347348078866E+00
+ c 1.16   0.230250921318E-05  0.166300336168E-04  0.872822313347E-04  0.345933011647E-03  0.125798236929E-02  0.387520415005E-02  0.108530710979E-01  0.237512920464E-01  0.441520734167E-01  0.321994284974E-01 -0.800558623864E-01 -0.214732182385E+00 -0.329073818836E+00  0.173834412148E+01 -0.276694549941E+00 -0.115730996652E+01
+ c 1.16   0.197658833922E-05  0.189798095769E-04  0.120735570664E-03  0.412521273642E-03  0.187946148804E-02  0.410599858125E-02  0.173097956966E-01  0.215977671664E-01  0.789795093904E-01 -0.806953736654E-02  0.685248285457E-01 -0.830108929861E+00  0.398497488250E+00  0.357064216185E+01 -0.563485471863E+01  0.262659334791E+01
+ c 1.16  -0.976710813383E-05 -0.614037464527E-04 -0.394862902419E-03 -0.797126131109E-03 -0.512499757037E-02 -0.104685169880E-01 -0.520480712409E-01 -0.470805487293E-01 -0.254962824140E+00  0.784298301161E-01  0.157721564026E+00  0.208676234363E+01 -0.349248439121E+01  0.464470376706E+01 -0.457902381886E+01  0.150140513781E+01
+ p   MG    0.535390853575E+03  0.126215861896E+03  0.402498983585E+02  0.150028214154E+02  0.618674462402E+01  0.270152712997E+01  0.122878981030E+01  0.572480564783E+00  0.242535632492E+00  0.125288484784E+00  0.615903473470E-01  0.271772127294E-01
+ c 1.12   0.847465820161E-03  0.707766654814E-02  0.348518982959E-01  0.115385622915E+00  0.249722573930E+00  0.349678140096E+00  0.315088772017E+00  0.147465603102E+00  0.203740904709E-01 -0.101532783329E-02  0.945491243351E-03 -0.113445967228E-03
+ c 1.12   0.136747202385E-03  0.113854176031E-02  0.566073677596E-02  0.189321135297E-01  0.419234259953E-01  0.587977947306E-01  0.601360844649E-01  0.245711986816E-01 -0.110826849916E+00 -0.291647642129E+00 -0.474243274289E+00 -0.251825446828E+00
+ c 1.12  -0.180756031276E-03 -0.150055544132E-02 -0.750657713885E-02 -0.246484906659E-01 -0.562463979411E-01 -0.773039578032E-01 -0.971733448198E-01 -0.756702755035E-01  0.411382898114E+00  0.853847853262E+00 -0.425552345197E+00 -0.735623814032E+00
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+!
+! aluminium
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+!
+! silicon
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+!
+! phosphorus
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+!
+! sulfur
+ s   S     0.692870047756E+06  0.108067440196E+06  0.247465616293E+05  0.691477114561E+04  0.221671729014E+04  0.790876892030E+03  0.305685610950E+03  0.125127133934E+03  0.536637265055E+02  0.236508737586E+02  0.937620808117E+01  0.428436844256E+01  0.191402661995E+01  0.630518138119E+00  0.301475622504E+00  0.123925453782E+00
+ c 1.16   0.246072884108E-04  0.182933900721E-03  0.971111026348E-03  0.419181605861E-02  0.153144157357E-01  0.480068613607E-01  0.128059368582E+00  0.271188345937E+00  0.382513950494E+00  0.260821974605E+00  0.431644914617E-01 -0.402258202069E-02  0.227720417870E-02 -0.953738508166E-03  0.480829127103E-03 -0.159211061011E-03
+ c 1.16  -0.679188885342E-05 -0.505224594507E-04 -0.268610054937E-03 -0.116071844054E-02 -0.428348252735E-02 -0.136854545530E-01 -0.385237011008E-01 -0.911136453839E-01 -0.167131524719E+00 -0.166883849995E+00  0.130201451726E+00  0.562096243628E+00  0.431696440401E+00  0.405277153987E-01 -0.813652648365E-02  0.203310288730E-02
+ c 1.16   0.197261974485E-05  0.146732520867E-04  0.781508269199E-04  0.336858655971E-03  0.124901186746E-02  0.397991868184E-02  0.113125995286E-01  0.268420282397E-01  0.510783934095E-01  0.520225536562E-01 -0.429425705455E-01 -0.250769977272E+00 -0.330360995848E+00  0.241327000362E+00  0.647121894017E+00  0.327689976981E+00
+ c 1.16  -0.242983369199E-05 -0.181473642625E-04 -0.957517550876E-04 -0.420783296942E-03 -0.152791216167E-02 -0.500434793260E-02 -0.137698250912E-01 -0.342425893523E-01 -0.619325017665E-01 -0.718936050452E-01  0.860726740742E-01  0.296728341020E+00  0.632353553853E+00 -0.187588187508E+01  0.116518185607E+00  0.118917123636E+01
+ c 1.16  -0.378997751094E-05 -0.245924778580E-04 -0.156623864890E-03 -0.534928925843E-03 -0.271193490568E-02 -0.580716700811E-02 -0.266937216325E-01 -0.326591378599E-01 -0.148416364404E+00  0.149909589387E-01 -0.185359202557E+00  0.156333102187E+01 -0.103819048125E+01 -0.274505718482E+01  0.457830559974E+01 -0.224952166129E+01
+ c 1.16  -0.625773394176E-05 -0.380068908320E-04 -0.281002648016E-03 -0.780100118582E-03 -0.471772783732E-02 -0.803864203738E-02 -0.489475548862E-01 -0.396941625246E-01 -0.307217710684E+00  0.131723110633E+00 -0.214502447334E+00  0.329285267137E+01 -0.571698288352E+01  0.671791508972E+01 -0.557173836506E+01  0.185173226747E+01
+ p   S     0.484622857905E+04  0.951488666450E+03  0.288955272151E+03  0.105642379808E+03  0.423573178770E+02  0.179313120333E+02  0.779678215302E+01  0.344202703176E+01  0.153124016331E+01  0.613506609443E+00  0.243231689766E+00  0.922706923949E-01
+ c 1.12   0.696615847084E-04  0.801327396494E-03  0.486714353384E-02  0.216391938680E-01  0.758476066538E-01  0.199384280709E+00  0.356883122867E+00  0.379746302270E+00  0.160350317305E+00  0.120827465978E-01  0.157306276598E-03 -0.226536972436E-04
+ c 1.12  -0.175101650046E-04 -0.204997981415E-03 -0.123022843009E-02 -0.558778396166E-02 -0.196533629259E-01 -0.539249530819E-01 -0.974503329590E-01 -0.117272981161E+00  0.161853251332E-01  0.357982103225E+00  0.515088145137E+00  0.256038849713E+00
+ c 1.12   0.227811242130E-04  0.271247724768E-03  0.159649594323E-02  0.742366107157E-02  0.254908351897E-01  0.730214222958E-01  0.126881922069E+00  0.162323460485E+00 -0.282617890588E-01 -0.107951910775E+01  0.334483545894E+00  0.732413482572E+00
+ c 1.12   0.276483541213E-04  0.584702212534E-03  0.195166314078E-02  0.161238869901E-01  0.319640397024E-01  0.170189399517E+00  0.116550098037E+00  0.522287803265E+00 -0.131379057958E+01 -0.673816703192E-02  0.147291941423E+01 -0.115753068483E+01
+ c 1.12  -0.612789735726E-04 -0.649472731108E-03 -0.442048531112E-02 -0.182971835963E-01 -0.768556020982E-01 -0.204295434994E+00 -0.359539581600E+00  0.463938657651E-02  0.191049755896E+01 -0.296946230633E+01  0.252610109473E+01 -0.116677379666E+01
+ d   S     0.234137642786E+00  
+ c 1.1   0.100000000000E+01
+ d   S     0.622743530196E+00  
+ c 1.1   0.100000000000E+01
+ d   S     0.185872988304E+01
+ c 1.1   0.100000000000E+01
+ f   S     0.830455433881E+00  
+ c 1.1   0.100000000000E+01
+ f   S     0.325620894285E+00
+ c 1.1   0.100000000000E+01
+ g   S     0.702296004183E+00
+ c 1.1   0.100000000000E+01
+!
+! chlorine
+ s   CL    0.1047819377881023E+07  0.1543669879617604E+06  0.3433327644144194E+05  0.9513874280258446E+04  0.3029526619360190E+04  0.1067113178414623E+04  0.4050374836747314E+03  0.1631396633638275E+03  0.6890068447725781E+02  0.2993451097193467E+02  0.1225587633156427E+02  0.5444889663212348E+01  0.2392905668162736E+01  0.8168235468242313E+00  0.3882630998818333E+00  0.1552453933495708E+00
+ c 1.16   0.1751155422228031E-04  0.1402776693653036E-03  0.7601644378723648E-03  0.3298273168242257E-02  0.1223978975828353E-01  0.3967745977421516E-01  0.1106396094698678E+00  0.2473615223069003E+00  0.3819592306283352E+00  0.2969683236392862E+00  0.6021810419769317E-01 -0.3078579551600074E-02  0.2250379529013009E-02 -0.9422999129269604E-03  0.4908052443788286E-03 -0.1323765142634416E-03
+ c 1.16  -0.4913214793915445E-05 -0.3931542757425248E-04 -0.2132212543917686E-03 -0.9276368519091717E-03 -0.3464924876479021E-02 -0.1143838987577283E-01 -0.3334122083791673E-01 -0.8261922728452524E-01 -0.1604536190625241E+00 -0.1873285204382909E+00  0.6940659777663248E-01  0.5529861066482544E+00  0.4816375342328738E+00  0.5169945150888716E-01 -0.8457686798356442E-02  0.2173062603568679E-02
+ c 1.16   0.1482816017148087E-05  0.1191471589459887E-04  0.6453260759580220E-04  0.2806572217397095E-03  0.1050434312669471E-02  0.3462503792248440E-02  0.1017582028570167E-01  0.2536393530445878E-01  0.5076906565256555E-01  0.6103475355209340E-01 -0.2306866277170614E-01 -0.2500468193770965E+00 -0.3676780494996288E+00  0.1994014952337511E+00  0.6734329367001159E+00  0.3475387843794504E+00
+ c 1.16  -0.1918184206758756E-05 -0.1498129173142429E-04 -0.8048743205869487E-04 -0.3559889769613511E-03 -0.1282638657708249E-02 -0.4446722928039484E-02 -0.1229158275818383E-01 -0.3339195163053316E-01 -0.6107869609559953E-01 -0.8902247663947550E-01  0.7693755712867970E-01  0.2700576905613867E+00  0.7409757168753742E+00 -0.1823125978187772E+01 -0.4073650752450551E-01  0.1235935407488764E+01
+ c 1.16  -0.2617814708083819E-05 -0.1941436697697877E-04 -0.1273245523573895E-03 -0.4522764497898848E-03 -0.2275558118373064E-02 -0.5170307583046865E-02 -0.2345577955887237E-01 -0.3282608110298654E-01 -0.1394144087095525E+00 -0.2033474349129157E-01 -0.1801635395365636E+00  0.1464918338558429E+01 -0.7411854256638067E+00 -0.3072570026643043E+01  0.4668563011524226E+01 -0.2187556029840124E+01
+ c 1.16  -0.3847248558646392E-05 -0.2932646968195242E-04 -0.2069259663294093E-03 -0.6359860793927058E-03 -0.4232371871789414E-02 -0.6277476210296441E-02 -0.4591557913277099E-01 -0.3080796785104843E-01 -0.3037395648907097E+00  0.1249200314080037E+00 -0.4454167225666718E+00  0.3715052953219643E+01 -0.6127494991765485E+01  0.6869775980181418E+01 -0.5386038869523271E+01  0.1713500437958624E+01
+ p   CL    0.3309937175764456E+04  0.7730798287152201E+03  0.2459332096365046E+03  0.9149146225465478E+02  0.3738241176940383E+02  0.1619934463378031E+02  0.7215033264064424E+01  0.3265556865340882E+01  0.1446748183119735E+01  0.6366980810188807E+00  0.2635640472928315E+00  0.1023752767704696E+00
+ c 1.12   0.1504423668478895E-03  0.1363282423770377E-02  0.7831015536354955E-02  0.3294555516286948E-01  0.1057791967259090E+00  0.2453965138887035E+00  0.3823126809089462E+00  0.3324451298826991E+00  0.9668526588390224E-01  0.2171347090220564E-02  0.1476061796458784E-02 -0.2842381559492703E-03
+ c 1.12  -0.4027914099344983E-04 -0.3656333972558872E-03 -0.2108847315549325E-02 -0.8959591110637356E-02 -0.2941241835177862E-01 -0.7037697363613783E-01 -0.1143856733341910E+00 -0.1038996846230203E+00  0.9498155864817229E-01  0.3965788432117243E+00  0.4725933348298266E+00  0.2069570216099852E+00
+ c 1.12   0.5214814642250302E-04  0.5118817710284480E-03  0.2744092990037464E-02  0.1257526452373484E-01  0.3838551642573589E-01  0.1032436502446629E+00  0.1383247705278542E+00  0.1862275924596522E+00 -0.3187052811751228E+00 -0.9655634612092554E+00  0.6089777417944510E+00  0.5636218507596372E+00
+ c 1.12  -0.8233353474928642E-04 -0.9380730095805306E-03 -0.4432507634764458E-02 -0.2337784241529447E-01 -0.6366299260333265E-01 -0.2074550624104727E+00 -0.1934259168262107E+00 -0.3001156036141295E+00  0.1848484302834109E+01 -0.1258236471898635E+01 -0.5700214078053030E+00  0.8925693185916620E+00
+ c 1.12   0.2068144129174678E-03  0.6463212821916332E-03  0.1080909973595562E-01  0.1807714276768657E-01  0.1697120568354624E+00  0.1314751474861631E+00  0.7611923241164170E+00 -0.1554150989151337E+01  0.5827928062873056E-01  0.1897482205959568E+01 -0.2357047122131359E+01  0.1281777319551125E+01
+ d   CL    0.2698255766836679E+01  
+ c 1.1   0.1000000000000000E+01
+ d   CL    0.8292963917101572E+00  
+ c 1.1   0.1000000000000000E+01
+ d   CL    0.3034950988010325E+00
+ c 1.1   0.1000000000000000E+01
+ f   CL    0.1043058300693585E+01  
+ c 1.1   0.1000000000000000E+01
+ f   CL    0.4176720057407649E+00
+ c 1.1   0.1000000000000000E+01
+ g   CL    0.8416825433215864E+00
+ c 1.1   0.1000000000000000E+01
+!
+! argon
+ s   AR    0.998547678723E+06  0.148805196696E+06  0.334872549536E+05  0.931665410160E+04  0.298498944099E+04  0.106482703836E+04  0.411989964403E+03  0.169303154305E+03  0.727666508607E+02  0.320345087786E+02  0.129861173622E+02  0.601767374579E+01  0.272929861862E+01  0.980658175978E+00  0.457786566969E+00  0.184429520962E+00
+ c 1.16   0.204017777872E-04  0.160118525857E-03  0.858237958430E-03  0.370796137106E-02  0.135542966553E-01  0.426223540366E-01  0.114015558013E+00  0.243664809197E+00  0.354786750205E+00  0.254199142973E+00  0.635880511023E-01  0.573741127064E-01  0.440780957980E-01  0.211276185929E-01  0.446720716955E-01  0.226654065144E-01
+ c 1.16   0.280553333893E-05  0.220720662784E-04  0.117964081845E-03  0.510553280750E-03  0.186336320593E-02  0.588508009861E-02  0.157787665481E-01  0.342736387923E-01  0.507785565621E-01  0.384319810730E-01  0.341942624831E-02  0.557063354519E-01  0.179427921142E+00 -0.223954109519E+00 -0.625456759359E+00 -0.313869344219E+00
+ c 1.16   0.868193244162E-05  0.680622811113E-04  0.365417568732E-03  0.158065071687E-02  0.581784099608E-02  0.185569599277E-01  0.516961113931E-01  0.120294871243E+00  0.216019508874E+00  0.220158350727E+00 -0.951529040916E-01 -0.610738702716E+00 -0.557796726879E+00  0.326699626913E-01  0.251028402011E+00  0.120207789458E+00
+ c 1.16   0.241502171177E-05  0.186205984194E-04  0.100232691983E-03  0.437699763190E-03  0.157655988838E-02  0.524671115296E-02  0.142538360684E-01  0.368000879995E-01  0.660030841553E-01  0.903940472077E-01 -0.103142470340E+00 -0.273968726927E+00 -0.785310062794E+00  0.193930134577E+01 -0.547640403540E-01 -0.119644893480E+01
+ c 1.16   0.369111139993E-05  0.260149690115E-04  0.162573862037E-03  0.558034563113E-03  0.282691277412E-02  0.601144466625E-02  0.278051164274E-01  0.348521224732E-01  0.161299590524E+00 -0.179381543790E-03  0.211314920116E+00 -0.174748807749E+01  0.117889418145E+01  0.260859271223E+01 -0.434669775456E+01  0.213384348713E+01
+ c 1.16   0.530767397579E-05  0.358450924464E-04  0.236878320144E-03  0.719848632583E-03  0.458256698130E-02  0.713269558800E-02  0.471746596842E-01  0.310970989086E-01  0.310123692916E+00 -0.150219737783E+00  0.451784964669E+00 -0.389605390025E+01  0.666390535880E+01 -0.738720006322E+01  0.569437307941E+01 -0.186591594858E+01
+ p   AR    0.449029003083E+04  0.104106433786E+04  0.328147078226E+03  0.120765718449E+03  0.486846138340E+02  0.208317148693E+02  0.919199904005E+01  0.413614013637E+01  0.184127951815E+01  0.801483752225E+00  0.326439420342E+00  0.124863158052E+00
+ c 1.12  -0.250658470375E-05 -0.243445692558E-04 -0.147828470007E-03 -0.729591737796E-03 -0.297407188286E-02 -0.961276032873E-02 -0.204734867221E-01 -0.257382511346E-01  0.107296785274E+00  0.389883202182E+00  0.465008092611E+00  0.201745040418E+00
+ c 1.12   0.115331159460E-03  0.106774065350E-02  0.633528297654E-02  0.279215632029E-01  0.951412048219E-01  0.236874966867E+00  0.395952737442E+00  0.372390414950E+00  0.905104630674E-01 -0.953589338596E-01 -0.117439854262E+00 -0.518234292742E-01
+ c 1.12   0.408706475115E-04  0.417100857047E-03  0.227174803120E-02  0.110475461543E-01  0.353829232207E-01  0.102743960771E+00  0.148526332011E+00  0.201114283987E+00 -0.303117792403E+00 -0.982928104166E+00  0.612836233030E+00  0.552447104306E+00
+ c 1.12   0.627841321074E-04  0.789356283491E-03  0.357548369127E-02  0.211115685767E-01  0.576859119000E-01  0.213035324237E+00  0.204424210778E+00  0.346478397643E+00 -0.188150064692E+01  0.126854923086E+01  0.525579649003E+00 -0.861919459007E+00
+ c 1.12   0.161904506331E-03  0.395546776882E-03  0.873876116398E-02  0.131578395101E-01  0.147486017067E+00  0.126767787318E+00  0.747976618716E+00 -0.138988214112E+01 -0.154077864406E+00  0.202189986023E+01 -0.240397577603E+01  0.130869841961E+01
+ d   AR    0.328465337882E+01  
+ c 1.1   0.100000000000E+01
+ d   AR    0.101171672761E+01  
+ c 1.1   0.100000000000E+01
+ d   AR    0.369311960865E+00
+ c 1.1   0.100000000000E+01
+ f   AR    0.128312986538E+01  
+ c 1.1   0.100000000000E+01
+ f   AR    0.530257187710E+00
+ c 1.1   0.100000000000E+01
+ g   AR    0.101053355895E+01
+ c 1.1   0.100000000000E+01
+}
diff --git a/lib/basis_sets/mpro/sigmatz0.1.mpro b/lib/basis_sets/mpro/sigmatz0.1.mpro
new file mode 100755
index 00000000..a03a8e0f
--- /dev/null
+++ b/lib/basis_sets/mpro/sigmatz0.1.mpro
@@ -0,0 +1,327 @@
+!----------------------------------------------------------------------
+! Ema, I.; San-Fabián, J.; Ramírez, G.; López, R.; García de la Vega, J. M. 
+! Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.
+! J. Phys. Chem. A 2025, 129 (48), 11232–11244. https://doi.org/10.1021/acs.jpca.5c05079.
+!----------------------------------------------------------------------
+!   Basis set: sigmaTZ0
+! Description: sigmaTZ0 basis
+!        Role: orbital
+!     Version: 1  (Data from supporting information)
+!----------------------------------------------------------------------
+
+spherical
+basis = { !sigma TZ
+!
+! hydrogen
+ s   H     0.1307859125122187E+03  0.1945808008966719E+02  0.4178533504746349E+01  0.1057560354954012E+01  0.3289214315141122E+00  0.1152547104839324E+00
+ c 1.6   0.1134589372902060E-02  0.8956040201570046E-02  0.5100693616466521E-01  0.2116758094087162E+00  0.4454310857129052E+00  0.4191870509514913E+00
+ c 1.6   0.4268204497928005E-02  0.3309668187628105E-01  0.1863254266687153E+00  0.7572620296016159E+00  0.1662931121196412E+00 -0.9524189664896573E+00
+ c 1.6  -0.1393781169355527E-01 -0.1127282596344983E+00 -0.3974952211718034E+00  0.2076628356976858E+01 -0.3143492447900959E+01  0.1818342019099424E+01
+ p   H     0.1362128911044113E+01
+ c 1.1   0.1000000000000000E+01
+ p   H     0.3789518607199683E+00
+ c 1.1   0.1000000000000000E+01
+ d   H     0.1053682587299564E+01
+ c 1.1   0.1000000000000000E+01
+!
+! helium
+ s   HE    0.2226107534864998E+03  0.3346706986391919E+02  0.7626244648592301E+01  0.2134014825834735E+01  0.6534553960193672E+00  0.2079870465338642E+00
+ c 1.6   0.2751216764096926E-02  0.2073804299379152E-01  0.9515198176994137E-01  0.2763937049539695E+00  0.4728636026302356E+00  0.3029430311929651E+00
+ c 1.6   0.4360794169459071E-02  0.3381301316043695E-01  0.2258650953296719E+00  0.8125276948162751E+00 -0.2097214559086352E+00 -0.7687217935334995E+00
+ c 1.6   0.9282908202191131E-02  0.5040907189071235E-01  0.1006785221778484E+01 -0.3462126737131262E+00 -0.1219168534337433E+01  0.1103487634839196E+01
+ p   HE    0.2920497163049524E+01  
+ c 1.1   0.1000000000000000E+01
+ p   HE    0.7585885977805489E+00
+ c 1.1   0.1000000000000000E+01
+ d   HE    0.1952413699190868E+01
+ c 1.1   0.1000000000000000E+01
+!
+! lithium
+ s   LI    0.3853140958061353E+04  0.5662394159443099E+03  0.1260142969540437E+03  0.3499014789851391E+02  0.1118185653628729E+02  0.3890149786205593E+01  0.1419012836197479E+01  0.5290556044325252E+00  0.7418350116722669E-01  0.2743740639639759E-01
+ c 1.10   0.2116060614250343E-03  0.1691460408666792E-02  0.9028184091234426E-02  0.3695884713640029E-01  0.1172144749873559E+00  0.2713116419991781E+00  0.3906484069397853E+00  0.1937914055463192E+00  0.1744346126830733E+00  0.1450017929991992E+00
+ c 1.10   0.1009775514630018E-03  0.8074733896148671E-03  0.4318434087038515E-02  0.1773529504163810E-01  0.5703880945865945E-01  0.1356299888200645E+00  0.2185084938077935E+00  0.1924752447278980E+00 -0.5574498152127995E+00 -0.4929030316595607E+00
+ c 1.10   0.1330341372330130E-03  0.1034703882437592E-02  0.5725105841777402E-02  0.2148632162517332E-01  0.6932225143713928E-01  0.1099278110045466E+00  0.4132419455263456E-01 -0.7017635276652567E+00  0.2149084665249414E+01 -0.1880951837476780E+01
+ c 1.10  -0.4440617190651863E-03 -0.3397505869137660E-02 -0.1927051230286810E-01 -0.7110731534278300E-01 -0.2440932669677972E+00 -0.4063480564772770E+00 -0.4928795165388308E+00  0.1437178803955929E+01 -0.2699873051055001E+00 -0.1504437934856932E+00
+ p   LI    0.1980599743335820E+02  0.2777604775543953E+01  0.6304149707235448E+00  0.1696141013569844E+00  0.6573611795907015E-01  0.2510018627275396E-01
+ c 1.6   0.7779364318893694E-03  0.9331999372601573E-02  0.4910586907250693E-01  0.1896602171698845E+00  0.4152996698508026E+00  0.5039578172663171E+00
+ c 1.6   0.2013495525224818E-02  0.2751841983936669E-01  0.7389429521018191E-01  0.5598216642987727E+00  0.5716360267319082E+00 -0.1094380795138840E+01
+ c 1.6   0.8329121877903472E-02  0.1207223399006854E+00  0.7024303095023097E+00  0.4756431259786081E+00 -0.1418600746465765E+01  0.8648965757194848E+00
+ d   LI    0.1793427459498772E+00  
+ c 1.1   0.1000000000000000E+01
+ d   LI    0.6856427653488917E-01
+ c 1.1   0.1000000000000000E+01
+ f   LI    0.1452426139211107E+00
+ c 1.1   0.9999999999999996E+00
+!
+! beryllium
+ s   BE    0.991396773858E+04  0.145742787086E+04  0.340223039345E+03  0.943306265978E+02  0.284174390279E+02  0.930959617666E+01  0.322019098886E+01  0.115584527933E+01  0.189095497422E+00  0.631431329511E-01
+ c 1.10   0.152159053208E-03  0.118297901656E-02  0.594464329082E-02  0.265291952988E-01  0.979366420890E-01  0.267690354058E+00  0.460467465577E+00  0.299847363034E+00 -0.451103396462E-02 -0.251242476003E-01
+ c 1.10  -0.226526020083E-04 -0.171242617168E-03 -0.888084566524E-03 -0.387141687596E-02 -0.153807494806E-01 -0.430465281148E-01 -0.105925097454E+00 -0.124729829819E+00  0.486379889162E+00  0.621685550946E+00
+ c 1.10   0.371528953540E-04  0.262423570512E-03  0.157152401968E-02  0.565097303252E-02  0.284868476193E-01  0.645826507682E-01  0.196179714246E+00  0.119918048076E+00 -0.178852846671E+01  0.161610773406E+01
+ c 1.10   0.149215973033E-03  0.261727437258E-03  0.759953807811E-02 -0.985310420584E-03  0.150399627693E+00 -0.135711486293E+00  0.169860236955E+01 -0.241189448527E+01  0.139653558523E+01 -0.680716721839E+00
+ p   BE    0.427016816110E+02  0.664875840307E+01  0.188302233766E+01  0.503368176510E+00  0.165771499327E+00  0.561332320255E-01
+ c 1.6  -0.976363680096E-03 -0.950171998200E-02 -0.496244807901E-01 -0.216822895021E+00 -0.499910830993E+00 -0.419078880809E+00
+ c 1.6  -0.239809811156E-03 -0.890124662740E-02  0.256643699502E-01 -0.278304278094E+00 -0.891623315143E+00  0.124966452551E+01
+ c 1.6  -0.600175390262E-02 -0.422204643672E-01 -0.521113125884E+00 -0.827540435120E+00  0.131004225197E+01 -0.587685540227E+00
+ d   BE    0.370153720027E+00 
+ c 1.1   0.1000000000000000E+01
+ d   BE    0.119972167823E+00
+ c 1.1   0.1000000000000000E+01
+ f   BE    0.334947018539E+00
+ c 1.1   0.100000000000E+01
+!
+! boron
+ s   B     0.598153113694E+04  0.897411056145E+03  0.203757179783E+03  0.573769610227E+02  0.184538598937E+02  0.645797287097E+01  0.237964109722E+01  0.725528043294E+00  0.278741351054E+00  0.946811006822E-01
+ c 1.10  -0.494577364017E-03 -0.382620044057E-02 -0.197048435749E-01 -0.769859983317E-01 -0.222785548363E+00 -0.422159000795E+00 -0.359606894110E+00 -0.498233216824E-01 -0.489261409782E-02 -0.127328157420E-01
+ c 1.10  -0.111479669195E-03 -0.860637764717E-03 -0.448846886427E-02 -0.177903065666E-01 -0.552105223705E-01 -0.121628927061E+00 -0.178697579892E+00  0.471806531002E-01  0.581552811064E+00  0.487996753735E+00
+ c 1.10   0.133466434571E-03  0.981861706508E-03  0.552423339976E-02  0.199606986332E-01  0.730712563528E-01  0.135606107167E+00  0.322816894710E+00 -0.604023982225E+00 -0.110211090252E+01  0.143262139369E+01
+ c 1.10   0.201386679864E-03  0.154641773530E-02  0.815099905745E-02  0.329556482621E-01  0.109540146728E+00  0.290245256405E+00  0.448780254255E+00 -0.297797866929E+01  0.348387041254E+01 -0.150860571742E+01
+ p   B     0.218154889870E+02  0.492714991891E+01  0.144314304662E+01  0.500075591538E+00  0.185045213779E+00  0.663931804372E-01
+ c 1.6  -0.527214773923E-02 -0.345269222999E-01 -0.136693066110E+00 -0.324476720860E+00 -0.460260702559E+00 -0.270812514712E+00
+ c 1.6  -0.709838606731E-02 -0.431331406049E-01 -0.181227181939E+00 -0.722650025738E+00  0.174495458759E+00  0.785071125276E+00
+ c 1.6  -0.202251297260E-01 -0.154438934777E+00 -0.839019488718E+00  0.214659262742E+00  0.105851261943E+01 -0.916327383623E+00
+ d   B     0.681471787420E+00
+ c 1.1   0.100000000000E+01
+ d   B     0.202282884324E+00
+ c 1.1   0.100000000000E+01
+ f   B     0.478483858653E+00
+ c 1.1   0.100000000000E+01
+!
+! carbon
+ s   C     0.8130956966018828E+04  0.1217085539382723E+04  0.2765723157161020E+03  0.7816467295834155E+02  0.2529103342900379E+02  0.8912859276041528E+01  0.3291477943060258E+01  0.8739732328046884E+00  0.3658415131720656E+00  0.1303198968574115E+00
+ c 1.10   0.5398412047223090E-03  0.4187957440909028E-02  0.2147708792791077E-01  0.8301803582916543E-01  0.2367670296815384E+00  0.4348301661514232E+00  0.3437001426159535E+00  0.3865418343336897E-01 -0.1015266400493344E-01  0.2385491839565624E-02
+ c 1.10  -0.1148548037026545E-03 -0.8944324060080246E-03 -0.4609852232641874E-02 -0.1841581382036917E-01 -0.5588817940712316E-01 -0.1278017587451429E+00 -0.1681874501275361E+00  0.1475331376044984E+00  0.5818612066085127E+00  0.4045873921363166E+00
+ c 1.10   0.1504165806191765E-03  0.1142131327864157E-02  0.6115004971217094E-02  0.2341841418295890E-01  0.7810353236116944E-01  0.1677415873719970E+00  0.2959519146789806E+00 -0.1039235622679269E+01 -0.4858264059555260E+00  0.1254829427394187E+01
+ c 1.10  -0.1939974745781521E-03 -0.1934042448428722E-02 -0.6839722011078030E-02 -0.4569647994141104E-01 -0.7421443502510708E-01 -0.4570296535348648E+00  0.6291849966104676E-01  0.2656114991472267E+01 -0.3764726078633080E+01  0.1777597279666192E+01
+ p   C     0.3217768380951050E+02  0.7347233021979083E+01  0.2204429237271550E+01  0.7687559059185827E+00  0.2763077377087020E+00  0.1001564157675576E+00
+ c 1.6   0.6008259801543785E-02  0.4018578824655906E-01  0.1522827486389197E+00  0.3503753817163620E+00  0.4520543986443351E+00  0.2381763334503655E+00
+ c 1.6  -0.7539154737710858E-02 -0.4557877453054737E-01 -0.1992324644799860E+00 -0.6990033890837345E+00  0.2289911813181956E+00  0.7591477661974700E+00
+ c 1.6  -0.1985536796906337E-01 -0.1201774815677008E+00 -0.7850126276720553E+00  0.1238168818393666E+00  0.1188724037995178E+01 -0.1018710577661045E+01
+ d   C     0.1081048787675044E+01 
+ c 1.1   0.9999999999999998E+00
+ d   C     0.3283666975418522E+00
+ c 1.1   0.9999999999999998E+00
+ f   C     0.6978414508497425E+00
+ c 1.1   0.9999999999999998E+00
+!
+! nitrogen
+ s   N     0.111929190204E+05  0.168306989751E+04  0.383420326619E+03  0.108569315236E+03  0.352174300530E+02  0.124657508916E+02  0.462540757398E+01  0.124792986422E+01  0.507611920892E+00  0.179700614708E+00
+ c 1.10   0.535585147813E-03  0.412595463854E-02  0.211339481440E-01  0.817511385382E-01  0.234320485203E+00  0.432829376974E+00  0.346408612107E+00  0.413566794603E-01 -0.994733948528E-02  0.267577592571E-02
+ c 1.10  -0.117874191340E-03 -0.912894518358E-03 -0.469561952299E-02 -0.187979495513E-01 -0.575225362975E-01 -0.132631334487E+00 -0.170585734716E+00  0.161246247757E+00  0.588649262869E+00  0.388372638847E+00
+ c 1.10  -0.153421169853E-03 -0.116497853045E-02 -0.619052508926E-02 -0.239319003346E-01 -0.793052672814E-01 -0.175462163023E+00 -0.295537200164E+00  0.105976416312E+01  0.437518275187E+00 -0.122798907995E+01
+ c 1.10  -0.192655781211E-03 -0.188500303813E-02 -0.686965604091E-02 -0.443380858545E-01 -0.771051922636E-01 -0.454395192785E+00  0.624425426339E-01  0.255017178220E+01 -0.364392024148E+01  0.176243477874E+01
+ p   N     0.470264241249E+02  0.107879988091E+02  0.327148654829E+01  0.113780068756E+01  0.404796869323E+00  0.142266723904E+00
+ c 1.6   0.598452158832E-02  0.409292736831E-01  0.155655215809E+00  0.354216766879E+00  0.450635080502E+00  0.237295462329E+00
+ c 1.6  -0.839185750728E-02 -0.540476402577E-01 -0.240207152977E+00 -0.677592027212E+00  0.289305216073E+00  0.704982356763E+00
+ c 1.6  -0.199339571280E-01 -0.126353599257E+00 -0.786964068465E+00  0.206688400343E+00  0.109849616589E+01 -0.100528379202E+01
+ d   N     0.161603422415E+01  
+ c 1.1     1.E0
+ d   N     0.479188618170E+00
+ c 1.1     1.E0
+ f   N     0.104082605053E+01
+ c 1.1   0.100000000000E+01
+!
+! oxygen
+ s   O     0.159387972401E+05  0.237956783533E+04  0.538363986930E+03  0.151290354671E+03  0.487039685099E+02  0.171129711990E+02  0.630147494173E+01  0.174915525347E+01  0.703745844472E+00  0.243766486424E+00
+ c 1.10  -0.469936886630E-03 -0.365959223666E-02 -0.189638118190E-01 -0.745951786042E-01 -0.218703504437E+00 -0.414437435787E+00 -0.336306722411E+00 -0.615161306342E-01 -0.552526424576E-01 -0.454442511437E-01
+ c 1.10  -0.161950628280E-03 -0.126574395270E-02 -0.657747494683E-02 -0.264828683152E-01 -0.813757337271E-01 -0.181467687808E+00 -0.214977595165E+00  0.147201825913E+00  0.591761106637E+00  0.391028300058E+00
+ c 1.10   0.144972299610E-03  0.110477880612E-02  0.597906393473E-02  0.233188430719E-01  0.796862659039E-01  0.180568895854E+00  0.317140408300E+00 -0.107735909146E+01 -0.417196880081E+00  0.120292509877E+01
+ c 1.10   0.178549216996E-03  0.183798097250E-02  0.629167811627E-02  0.449121738928E-01  0.699849470781E-01  0.493706873331E+00 -0.969359209094E-01 -0.247417439481E+01  0.351880838577E+01 -0.170245538463E+01
+ p   O     0.611778948709E+02  0.141339189149E+02  0.430970700636E+01  0.149608362910E+01  0.523900337280E+00  0.177030448552E+00
+ c 1.6  -0.639502385947E-02 -0.440741928655E-01 -0.165680265046E+00 -0.357431351194E+00 -0.440446985901E+00 -0.244052156978E+00
+ c 1.6  -0.958804219138E-02 -0.622722692390E-01 -0.286329813466E+00 -0.655426793487E+00  0.366649482304E+00  0.635043719213E+00
+ c 1.6   0.212196474533E-01  0.133392970131E+00  0.850091720590E+00 -0.430683637648E+00 -0.875683320283E+00  0.927744456740E+00
+ d   O     0.229736528184E+01 
+ c 1.1     1.E0
+ d   O     0.676557877684E+00
+ c 1.1     1.E0
+ f   O     0.144447717839E+01
+ c 1.1   0.100000000000E+01
+!
+! fluorine
+ s   F     0.1642783317749237E+05  0.2461158800957659E+04  0.5659363183468465E+03  0.1640675776866374E+03  0.5491632218885455E+02  0.2002390397919783E+02  0.7627225642771830E+01  0.2251572063835809E+01  0.8894386740035534E+00  0.3080932551984529E+00
+ c 1.10  -0.4544384563335782E-03 -0.3505476279964401E-02 -0.1753423630986940E-01 -0.6534706159979559E-01 -0.1822117223487610E+00 -0.3472952457585771E+00 -0.3160422500744258E+00  0.1284410982701764E+00  0.5098845751995682E+00  0.3205886230976118E+00
+ c 1.10   0.4587585564864113E-03  0.3527172200601206E-02  0.1760988723590565E-01  0.6448289384022557E-01  0.1736460784350704E+00  0.2909300755994101E+00  0.1900090700650451E+00  0.1247087395421949E+00  0.3079518405019231E+00  0.2003656915715851E+00
+ c 1.10   0.1904520247882713E-03  0.1442772402219752E-02  0.7529071970146925E-02  0.2771925268282972E-01  0.8866427513579432E-01  0.1921808140855796E+00  0.3040597341457743E+00 -0.1125153193876520E+01 -0.3468721061879541E+00  0.1173389221295967E+01
+ c 1.10   0.2386132107781666E-03  0.2377261020841038E-02  0.7957636572776875E-02  0.5476177574618245E-01  0.7074471119368940E-01  0.5662529043700800E+00 -0.2590605986665630E+00 -0.2268397988591144E+01  0.3370791300561500E+01 -0.1683141705727956E+01
+ p   F     0.7680237774505301E+02  0.1792566032043584E+02  0.5505056684768262E+01  0.1903625520936107E+01  0.6574811962010081E+00  0.2156059961843319E+00
+ c 1.6  -0.6791586271663711E-02 -0.4653652521982393E-01 -0.1732750838221213E+00 -0.3635180526203953E+00 -0.4368445307381196E+00 -0.2390565223112638E+00
+ c 1.6  -0.1059587305649993E-01 -0.6868592565149682E-01 -0.3184140607040784E+00 -0.6309814428399507E+00  0.4192012819417701E+00  0.5884001162417818E+00
+ c 1.6   0.2305816872481218E-01  0.1501168184860122E+00  0.8985905818650132E+00 -0.6203501588159356E+00 -0.6720184884120499E+00  0.8474745216917459E+00
+ d   F     0.3097474472058607E+01  
+ c 1.1   1.E0
+ d   F     0.8980119089161234E+00
+ c 1.1   1.E0
+ f   F     0.1889801609601314E+01
+ c 1.1   0.1000000000000000E+01
+!
+! neon
+ s   NE    0.2468943558028722E+05  0.3704103575737699E+04  0.8395582471104073E+03  0.2364845733934364E+03  0.7635926351262657E+02  0.2698162967824160E+02  0.9999067131549952E+01  0.2844498310811931E+01  0.1119896930213928E+01  0.3843374394080613E+00
+ c 1.10  -0.3346189906458292E-03 -0.2590947264730515E-02 -0.1339109653100561E-01 -0.5222366926359800E-01 -0.1511764031152707E+00 -0.2698674907132343E+00 -0.1856366041191212E+00 -0.1358704611182682E+00 -0.3408675051392037E+00 -0.2192000812222756E+00
+ c 1.10  -0.3788407160928622E-03 -0.2942163855851841E-02 -0.1523790466395383E-01 -0.6038105581979430E-01 -0.1805495237229203E+00 -0.3653500303643100E+00 -0.3507290342213785E+00  0.1142536110615766E+00  0.4938722264331653E+00  0.3048344299691710E+00
+ c 1.10   0.1523314847879746E-03  0.1162004238267619E-02  0.6251367983521814E-02  0.2455059056602514E-01  0.8308969953994269E-01  0.1932468642058869E+00  0.3185825604564715E+00 -0.1144753850031948E+01 -0.3060301365148622E+00  0.1149169538677365E+01
+ c 1.10   0.1856983846915736E-03  0.1982354725381695E-02  0.6073356596234069E-02  0.4914167170675880E-01  0.6200445038507042E-01  0.5650838807703289E+00 -0.2367971477662198E+00 -0.2248719168131711E+01  0.3337623977396843E+01 -0.1673480233150171E+01
+ p   NE    0.9711993343225299E+02  0.2252685974858992E+02  0.6921759898536102E+01  0.2390498164704482E+01  0.8229066417731236E+00  0.2660145476064095E+00
+ c 1.6  -0.6849409969799080E-02 -0.4784644907327266E-01 -0.1775320712473738E+00 -0.3656362617548046E+00 -0.4329888288831162E+00 -0.2393235447688084E+00
+ c 1.6  -0.1096553609902223E-01 -0.7298590489603739E-01 -0.3396557868160812E+00 -0.6131839838628688E+00  0.4429794688426572E+00  0.5644897909291220E+00
+ c 1.6   0.2317550439936452E-01  0.1586147839385764E+00  0.9275527243031375E+00 -0.7320817537065033E+00 -0.5532741662449309E+00  0.7994498870434299E+00
+ d   NE    0.4021131361952305E+01
+ c 1.1   0.1000000000000000E+01
+ d   NE    0.1162280066420122E+01
+ c 1.1   0.1000000000000000E+01
+ f   NE    0.2567943454146675E+01
+ c 1.1   0.9999999999999996E+00
+!
+! sodium
+ s   NA    0.208506227710E+06  0.283925947969E+05  0.633489746950E+04  0.179344730241E+04  0.587433008185E+03  0.215508583436E+03  0.867011246279E+02  0.369801857428E+02  0.165453240700E+02  0.755318148356E+01  0.272424883844E+01  0.112055548187E+01  0.459669836770E+00  0.636723176433E-01  0.248431741912E-01
+ c 1.15   0.458612165918E-04  0.393395714328E-03  0.206329998662E-02  0.857187494687E-02  0.298660219944E-01  0.853976380340E-01  0.196868562885E+00  0.338145793579E+00  0.341429442874E+00  0.140311558497E+00  0.107264822347E-01  0.185956138560E-03  0.138356026026E-02 -0.348932473176E-02 -0.312089288889E-02
+ c 1.15  -0.112061413907E-04 -0.957932572451E-04 -0.505720681692E-03 -0.209584654000E-02 -0.746931075922E-02 -0.218062029829E-01 -0.551028374307E-01 -0.108622680907E+00 -0.163403085295E+00 -0.639443444329E-01  0.333821026331E+00  0.562008356193E+00  0.251060898504E+00  0.432649870151E-02 -0.160977208273E-02
+ c 1.15   0.195351805963E-05  0.167616655611E-04  0.881542745259E-04  0.368971752063E-03  0.129848621859E-02  0.382940912889E-02  0.941358280249E-02  0.189495976970E-01  0.268877523860E-01  0.125378443295E-01 -0.634168495447E-01 -0.108879073534E+00 -0.167892148439E+00  0.576815540411E+00  0.528751305317E+00
+ c 1.15   0.217729368616E-05  0.175114403114E-04  0.100379156319E-03  0.367248261613E-03  0.159940521885E-02  0.386531505832E-02  0.122533421386E-01  0.204663286841E-01  0.503094802866E-01 -0.114868264052E-01 -0.524920311972E-01 -0.270146851160E+00 -0.384068499705E-01  0.196936639389E+01 -0.186889947294E+01
+ c 1.15   0.146193938631E-05  0.715047603720E-05  0.118779200017E-03  0.112111883133E-03  0.187517265198E-02  0.418512420064E-02  0.295774698059E-01  0.618711660649E-01  0.258170272595E+00 -0.126682371953E-01 -0.546344311847E+00 -0.126605798043E+01  0.222463367883E+01 -0.131603837735E+01  0.751579369681E+00
+ p   NA    0.561843731809E+03  0.138691627203E+03  0.464970647439E+02  0.180915819100E+02  0.735514646786E+01  0.296989563015E+01  0.116378030374E+01  0.434453426205E+00  0.835658918465E-01  0.245000431650E-01
+ c 1.10   0.522172278175E-03  0.407672246987E-02  0.189974653814E-01  0.659434628880E-01  0.182895429151E+00  0.343844670075E+00  0.403766638439E+00  0.222608188512E+00  0.134823299335E-01 -0.295616543598E-02
+ c 1.10  -0.540427468767E-04 -0.417829095554E-03 -0.197642888235E-02 -0.683533286998E-02 -0.194412045950E-01 -0.362560440141E-01 -0.456810888881E-01 -0.279729839979E-01  0.308348152366E+00  0.780004810746E+00
+ c 1.10   0.920770201328E-04  0.669184067010E-03  0.339344891520E-02  0.107939970574E-01  0.342894175479E-01  0.572867676073E-01  0.953058582982E-01  0.673538752326E-01 -0.131309081416E+01  0.105794207067E+01
+ c 1.10  -0.582949391002E-03 -0.164216279083E-02 -0.226779600262E-01 -0.266563217055E-01 -0.239647729752E+00 -0.441696696894E-01 -0.779844931406E+00  0.158870686109E+01 -0.781851089207E+00  0.319919011442E+00
+ d   NA    0.171482438087E+00  
+ c 1.1   0.100000000000E+01
+ d   NA    0.502232035982E-01
+ c 1.1   0.100000000000E+01
+ f   NA    0.738204057644E-01
+ c 1.1   0.100000000000E+01
+!
+! magnesium
+ s   MG    0.186546842857E+06  0.284934668885E+05  0.658406535092E+04  0.188606317667E+04  0.622504900362E+03  0.228182051145E+03  0.911506909873E+02  0.392742003723E+02  0.179396048998E+02  0.841595254021E+01  0.346132817384E+01  0.150674929196E+01  0.647603587267E+00  0.119593983022E+00  0.436132538651E-01
+ c 1.15   0.620959707276E-04  0.469398784242E-03  0.241615693042E-02  0.993603622918E-02  0.341990819650E-01  0.981348078008E-01  0.220261275907E+00  0.348185601566E+00  0.316179312251E+00  0.114350339750E+00  0.868962629706E-02  0.780482459771E-03  0.985895031082E-03 -0.299124532024E-02 -0.319346644694E-02
+ c 1.15  -0.156413607431E-04 -0.118087460728E-03 -0.610051500763E-03 -0.251566053543E-02 -0.882045730725E-02 -0.261746429839E-01 -0.644529164357E-01 -0.121526790202E+00 -0.162979390832E+00 -0.505865671114E-01  0.309415057674E+00  0.558509855618E+00  0.277166788197E+00  0.682741810787E-02 -0.200941880898E-02
+ c 1.15   0.336776618383E-05  0.253145550866E-04  0.131095143710E-03  0.538684646869E-03  0.189847466353E-02  0.557326925966E-02  0.138803605101E-01  0.255575029464E-01  0.355882615763E-01  0.915244427004E-02 -0.664104099070E-01 -0.170582574072E+00 -0.177730056247E+00  0.544229824046E+00  0.588592088693E+00
+ c 1.15   0.380984026600E-05  0.282150356148E-04  0.154677080530E-03  0.584756354631E-03  0.230609596958E-02  0.598996468035E-02  0.177392315967E-01  0.244055789226E-01  0.576014636922E-01 -0.171190675022E-01 -0.265618770011E-01 -0.369660907956E+00 -0.782824053857E-01  0.195833684439E+01 -0.176907036935E+01
+ c 1.15   0.105609126720E-04  0.567569217703E-04  0.405422305141E-03  0.955181464271E-03  0.704690400393E-02  0.537318714488E-02  0.715498576677E-01 -0.311810177434E-01  0.355986217910E+00 -0.516329859184E+00  0.100669426480E+01 -0.336243315964E+01  0.358483741440E+01 -0.186069321011E+01  0.915803867854E+00
+ p   MG    0.661160390212E+03  0.156439004781E+03  0.503521781435E+02  0.187069030505E+02  0.756749028923E+01  0.316217162593E+01  0.131575717901E+01  0.534021829957E+00  0.130339135215E+00  0.417632672672E-01
+ c 1.10   0.589409282853E-03  0.494116240458E-02  0.249248182048E-01  0.890519739081E-01  0.220434156672E+00  0.361992713516E+00  0.370900194341E+00  0.160021082574E+00  0.842000503505E-02 -0.109408420693E-02
+ c 1.10   0.970232964892E-04  0.777916990071E-03  0.413918431269E-02  0.141699435020E-01  0.382064653349E-01  0.570036712961E-01  0.797835237755E-01 -0.729802493232E-02 -0.492195725529E+00 -0.599775093964E+00
+ c 1.10  -0.141699537653E-03 -0.924113496565E-03 -0.613179951438E-02 -0.162167589295E-01 -0.594108004608E-01 -0.527703328567E-01 -0.182150814076E+00  0.107846884636E+00  0.122984509138E+01 -0.120656096224E+01
+ c 1.10   0.436260524059E-03  0.155876217378E-03  0.192334097886E-01 -0.746165883553E-02  0.217931205886E+00 -0.202575088901E+00  0.125454974946E+01 -0.210801751637E+01  0.132155272641E+01 -0.583157532180E+00
+ d   MG    0.203280534553E+00
+ c 1.1   0.100000000000E+01
+ d   MG    0.662747375136E-01
+ c 1.1   0.100000000000E+01
+ f   MG    0.219580085106E+00
+ c 1.1   0.100000000000E+01
+!
+! aluminium
+ s   AL    0.208219239068E+06  0.310393036257E+05  0.722134229431E+04  0.207677658605E+04  0.679797261665E+03  0.244718937309E+03  0.952975011375E+02  0.393777446295E+02  0.167657794206E+02  0.646148767699E+01  0.280154765851E+01  0.116145155884E+01  0.385015150790E+00  0.170678262376E+00  0.622060880745E-01
+ c 1.15   0.672609126155E-04  0.517069023692E-03  0.261743877872E-02  0.107833051941E-01  0.378570069944E-01  0.110746124134E+00  0.252137752612E+00  0.389873524030E+00  0.296878866967E+00  0.539247392795E-01 -0.436994309981E-02  0.278493075796E-02 -0.106247095607E-02  0.565255956164E-03 -0.142294097357E-03
+ c 1.15  -0.174794659847E-04 -0.134522492896E-03 -0.681568727182E-03 -0.282642908697E-02 -0.100783483040E-01 -0.308012303302E-01 -0.772860141804E-01 -0.150922292189E+00 -0.173749351152E+00  0.811898914748E-01  0.531425449563E+00  0.487471190604E+00  0.530205685370E-01 -0.898262407641E-02  0.171702798199E-02
+ c 1.15   0.404390545563E-05  0.309983557560E-04  0.157336042056E-03  0.651260564324E-03  0.233590411448E-02  0.711062364164E-02  0.181634141007E-01  0.355739652427E-01  0.436834900367E-01 -0.245409752005E-01 -0.155952481169E+00 -0.285748133960E+00 -0.103314322739E-01  0.657163445439E+00  0.488854177212E+00
+ c 1.15   0.513471521271E-05  0.391505646308E-04  0.203795681533E-03  0.811265474010E-03  0.306385631759E-02  0.882275630321E-02  0.241815408599E-01  0.428696134401E-01  0.636601375972E-01 -0.540389397889E-01 -0.166928276332E+00 -0.566810815803E+00  0.728416101304E+00  0.125202910038E+01 -0.155897745274E+01
+ c 1.15   0.853159305636E-05  0.578342763533E-04  0.291621930491E-03  0.124240600755E-02  0.458279790110E-02  0.133378034715E-01  0.371353420525E-01  0.617387696743E-01  0.103608783006E+00 -0.997697113652E-01 -0.338125360540E+00 -0.971324737520E+00  0.428035421819E+01 -0.469454566030E+01  0.183813294327E+01
+ p   AL    0.112635574859E+04  0.254242592411E+03  0.780769903797E+02  0.278410766441E+02  0.108740545957E+02  0.443447573577E+01  0.182935128642E+01  0.747559131479E+00  0.195858317337E+00  0.603049276774E-01
+ c 1.10   0.336207895580E-03  0.317533739846E-02  0.181667818606E-01  0.728829094205E-01  0.203170607349E+00  0.364781574326E+00  0.390765545102E+00  0.168928354367E+00  0.854557238618E-02 -0.960825941877E-03
+ c 1.10  -0.627922236556E-04 -0.558412348365E-03 -0.339506911834E-02 -0.130085452809E-01 -0.396663676749E-01 -0.654275770063E-01 -0.942531279205E-01  0.199754984788E-01  0.466286466509E+00  0.626019765193E+00
+ c 1.10   0.928738603308E-04  0.730072069034E-03  0.513921611691E-02  0.169192835371E-01  0.613021719401E-01  0.772350369497E-01  0.183474838456E+00 -0.109531343235E+00 -0.120295384930E+01  0.116203046093E+01
+ c 1.10  -0.312911429267E-03 -0.873632234438E-03 -0.163023685139E-01 -0.192332734929E-01 -0.214202893422E+00  0.177127264710E-01 -0.971906251332E+00  0.200336499135E+01 -0.134541684117E+01  0.565178832893E+00
+ d   AL    0.329728308836E+00  
+ c 1.1   0.1000000000000000E+01
+ d   AL    0.110015935415E+00
+ c 1.1   0.1000000000000000E+01
+ f   AL    0.243723889783E+00
+ c 1.1   0.100000000000E+01
+!
+! silicon
+ s   SI    0.255180353600E+06  0.387720934974E+05  0.894475117137E+04  0.254966723764E+04  0.829439413735E+03  0.298207315203E+03  0.115928585550E+03  0.476633129909E+02  0.202122909761E+02  0.808106835215E+01  0.341199008608E+01  0.140619359616E+01  0.393659944764E+00  0.200174929603E+00  0.787436496453E-01
+ c 1.15   0.571582876102E-04  0.434682261834E-03  0.224122100524E-02  0.935073555630E-02  0.331293810358E-01  0.982450583643E-01  0.232437028339E+00  0.391166468955E+00  0.350131821440E+00 -0.506605216287E-03 -0.372149157971E+00 -0.332631285799E+00 -0.316221635619E-01  0.162848512621E-01  0.120735511019E-02
+ c 1.15   0.294378441067E-04  0.223887268096E-03  0.115250994545E-02  0.479413056485E-02  0.168113905031E-01  0.485703939566E-01  0.107296998594E+00  0.148635570088E+00  0.702580933490E-01  0.884863550939E-01  0.406019665282E+00  0.367617743743E+00  0.347632201185E-01 -0.123283932622E-01  0.135172340747E-02
+ c 1.15  -0.379205152549E-05 -0.289139479764E-04 -0.149623704362E-03 -0.626066401082E-03 -0.225789095781E-02 -0.695730023431E-02 -0.180709823150E-01 -0.371573280709E-01 -0.475866650471E-01  0.200328934523E-01  0.187366180127E+00  0.316980505000E+00 -0.130631012237E+00 -0.656730021825E+00 -0.383516854623E+00
+ c 1.15  -0.531726829953E-05 -0.396688769723E-04 -0.209162801140E-03 -0.851575302740E-03 -0.317376172654E-02 -0.932067349026E-02 -0.254999564203E-01 -0.482882151092E-01 -0.700660112465E-01  0.490949585739E-01  0.217645786502E+00  0.574110728625E+00 -0.145844514025E+01 -0.338208588969E+00  0.135776377303E+01
+ c 1.15   0.696696748244E-05  0.600247141966E-04  0.280799435147E-03  0.132628371425E-02  0.398681441963E-02  0.156932083687E-01  0.293843046451E-01  0.918769848308E-01  0.514571326152E-01  0.602429084082E-01 -0.819502448078E+00 -0.390802957915E-01  0.410177017950E+01 -0.551444087009E+01  0.228798653061E+01
+ p   SI    0.763003934957E+03  0.181163282257E+03  0.580774553042E+02  0.214383472670E+02  0.855302529994E+01  0.349378424502E+01  0.142381823966E+01  0.478172595367E+00  0.183116066915E+00  0.653337291202E-01
+ c 1.10   0.871448331047E-03  0.722080380930E-02  0.362430817988E-01  0.126230485575E+00  0.292003536816E+00  0.421541630497E+00  0.298527390387E+00  0.434170744895E-01 -0.472706387671E-02  0.199031960443E-02
+ c 1.10   0.185879191433E-03  0.156186749604E-02  0.781641460976E-02  0.281489959256E-01  0.655638146122E-01  0.101784543352E+00  0.655078089113E-01 -0.214684754535E+00 -0.551115295733E+00 -0.382351338836E+00
+ c 1.10   0.247275884176E-03  0.184329644467E-02  0.104587597807E-01  0.324703142569E-01  0.927086326060E-01  0.102353290361E+00  0.186896489116E+00 -0.783851034549E+00 -0.383135135122E+00  0.104197504715E+01
+ c 1.10  -0.329590840342E-03 -0.331098065991E-02 -0.138133384351E-01 -0.606241524517E-01 -0.116606965325E+00 -0.261623039024E+00  0.318466401637E-01  0.165298466242E+01 -0.226868101128E+01  0.119492607715E+01
+ d   SI    0.463047945053E+00  
+ c 1.1   0.100000000000E+01
+ d   SI    0.156064623299E+00
+ c 1.1   0.100000000000E+01
+ f   SI    0.309049615556E+00
+ c 1.1   0.100000000000E+01
+!
+! phosphorus
+ s   P     0.337181672084E+06  0.516141538650E+05  0.119358781758E+05  0.340190761218E+04  0.111053229766E+04  0.395733463688E+03  0.151389120320E+03  0.616378190737E+02  0.263643745841E+02  0.113981098133E+02  0.462734403753E+01  0.190319480427E+01  0.571945400924E+00  0.289932055838E+00  0.108255684159E+00
+ c 1.15   0.521337492887E-04  0.392064014054E-03  0.202828383081E-02  0.842737218998E-02  0.299670301284E-01  0.917483017673E-01  0.223625838556E+00  0.377973160411E+00  0.331007705163E+00  0.870149473819E-01 -0.151021687082E-02 -0.448156995492E-02 -0.230882655478E-03  0.777085115833E-02  0.452978368009E-02
+ c 1.15  -0.139783097200E-04 -0.105108928207E-03 -0.545459666046E-03 -0.227298998875E-02 -0.821839677286E-02 -0.260104117239E-01 -0.695448876652E-01 -0.143074486200E+00 -0.189982658996E+00 -0.994423587663E-03  0.499504197768E+00  0.568939561091E+00  0.763975530231E-01 -0.235800782261E-01  0.268599510098E-02
+ c 1.15  -0.327717790491E-05 -0.246511463983E-04 -0.128257248832E-03 -0.532872291036E-03 -0.194213549820E-02 -0.617745860428E-02 -0.169520793039E-01 -0.361815668333E-01 -0.524576211443E-01  0.188145515831E-02  0.178707761858E+00  0.362922643002E+00 -0.396647720053E-01 -0.696448793498E+00 -0.430797064913E+00
+ c 1.15  -0.493788100571E-05 -0.371349089937E-04 -0.195461160063E-03 -0.787064193354E-03 -0.296360680903E-02 -0.892853641084E-02 -0.262309792207E-01 -0.488159486956E-01 -0.825098667150E-01  0.267039776074E-01  0.207593843391E+00  0.680399423746E+00 -0.128182818981E+01 -0.631166424776E+00  0.141216823697E+01
+ c 1.15   0.690681091062E-05  0.564951166250E-04  0.254941095932E-03  0.122632854449E-02  0.377881439680E-02  0.143481543189E-01  0.313134273841E-01  0.922347848406E-01  0.667596665409E-01  0.719793217981E-01 -0.720309606281E+00 -0.425732656601E+00  0.453247226518E+01 -0.552936625866E+01  0.211557315793E+01
+ p   P     0.117688121981E+04  0.278430343344E+03  0.890033942727E+02  0.323812231464E+02  0.126549432125E+02  0.509168828566E+01  0.205904373861E+01  0.737379145214E+00  0.276159125372E+00  0.949579527694E-01
+ c 1.10   0.546124546096E-03  0.465204131803E-02  0.247330985917E-01  0.958975541529E-01  0.255093341815E+00  0.421124820048E+00  0.349723174828E+00  0.675387537686E-01 -0.157124220310E-02  0.428755405194E-02
+ c 1.10   0.133600453800E-03  0.114062487277E-02  0.610068193890E-02  0.241091055569E-01  0.658537387743E-01  0.113137857989E+00  0.972570506982E-01 -0.175953921205E+00 -0.569853803454E+00 -0.406174766099E+00
+ c 1.10   0.180962114343E-03  0.129411966761E-02  0.833190756399E-02  0.271037109018E-01  0.938625071547E-01  0.112049980638E+00  0.225555023184E+00 -0.679759327295E+00 -0.551052875899E+00  0.109041985871E+01
+ c 1.10  -0.275106874134E-03 -0.248214451062E-02 -0.127807235419E-01 -0.530362150913E-01 -0.146547562317E+00 -0.261283244742E+00 -0.947659193644E-01  0.176030261639E+01 -0.216884554312E+01  0.107958610897E+01
+ d   P     0.641629673978E+00 
+ c 1.1   0.100000000000E+01
+ d   P     0.216341151480E+00
+ c 1.1   0.100000000000E+01
+ f   P     0.431101132885E+00
+ c 1.1   0.100000000000E+01
+!
+! sulfur
+ s   S     0.479171594317E+06  0.715345234568E+05  0.158047121770E+05  0.431555516239E+04  0.135743479978E+04  0.476229567964E+03  0.182369333891E+03  0.744649403926E+02  0.318119587018E+02  0.138299290021E+02  0.543237687796E+01  0.226876903502E+01  0.768064794395E+00  0.361818056123E+00  0.136084812931E+00
+ c 1.15   0.396479940735E-04  0.314333864773E-03  0.173336202739E-02  0.763558482511E-02  0.282024795070E-01  0.866956467261E-01  0.211815749997E+00  0.368977339759E+00  0.342723796659E+00  0.100040161010E+00  0.330700028138E-02  0.116830395516E-02 -0.356483253459E-03 -0.259456756878E-03 -0.298247893629E-03
+ c 1.15  -0.109662645061E-04 -0.867502606970E-04 -0.480465463067E-03 -0.211728343267E-02 -0.796639066275E-02 -0.251914464751E-01 -0.675504851620E-01 -0.140545072463E+00 -0.198072423004E+00 -0.151247724868E-01  0.504750135026E+00  0.562425299197E+00  0.748839457663E-01 -0.124390797909E-01  0.283254271842E-02
+ c 1.15   0.319731697889E-05  0.253576199824E-04  0.140656535066E-03  0.619276670467E-03  0.233675551978E-02  0.739618300810E-02  0.200103595558E-01  0.422093308069E-01  0.620590604610E-01  0.463663533908E-02 -0.198390987850E+00 -0.385218060814E+00  0.572445170985E-01  0.706404534974E+00  0.419456202793E+00
+ c 1.15  -0.404495368883E-05 -0.306999046086E-04 -0.177699787542E-03 -0.739779787635E-03 -0.298812555555E-02 -0.869769723916E-02 -0.264280409658E-01 -0.479397589645E-01 -0.934061954942E-01  0.337740474442E-01  0.196627968653E+00  0.776813465958E+00 -0.128199511253E+01 -0.727874011138E+00  0.143668630552E+01
+ c 1.15  -0.571086602059E-05 -0.487546863069E-04 -0.250076558828E-03 -0.119692255679E-02 -0.406548592429E-02 -0.148324947855E-01 -0.338834565497E-01 -0.929199834592E-01 -0.942984524668E-01 -0.565714056248E-01  0.805866431173E+00  0.441996608516E+00 -0.419587909176E+01  0.503801181832E+01 -0.204125676666E+01
+ p   S     0.117311404781E+04  0.279066793481E+03  0.887872117029E+02  0.324801822509E+02  0.129135287725E+02  0.531349981860E+01  0.221079911619E+01  0.774042589851E+00  0.296603665847E+00  0.105478401505E+00
+ c 1.10   0.708890806914E-03  0.598963471929E-02  0.316161694710E-01  0.116262856109E+00  0.284646806610E+00  0.428122617970E+00  0.305510230551E+00  0.426651511929E-01 -0.855539762419E-02 -0.903872635703E-03
+ c 1.10  -0.173354147608E-03 -0.149434200382E-02 -0.782185220692E-02 -0.300033618952E-01 -0.740347454312E-01 -0.122366088746E+00 -0.676193846039E-01  0.274573016374E+00  0.549514622459E+00  0.335202234162E+00
+ c 1.10   0.246339255658E-03  0.192417923437E-02  0.111634454170E-01  0.384741361640E-01  0.110733506320E+00  0.140310477579E+00  0.169584755592E+00 -0.941053116798E+00 -0.106828273202E+00  0.928022292178E+00
+ c 1.10   0.307420376481E-03  0.394668765811E-02  0.140769450262E-01  0.829709738599E-01  0.130278377433E+00  0.411085292284E+00 -0.416462518776E+00 -0.120965014607E+01  0.206230126688E+01 -0.120509646347E+01
+ d   S     0.833537739634E+00  
+ c 1.1   0.100000000000E+01
+ d   S     0.278847189361E+00
+ c 1.1   0.100000000000E+01
+ f   S     0.559283623299E+00
+ c 1.1   0.100000000000E+01
+!
+! chlorine
+ s   CL    0.5062606371071584E+06  0.7766390221723179E+05  0.1846192473384956E+05  0.5338715015522426E+04  0.1728433650865914E+04  0.6128610899186011E+03  0.2354689945518239E+03  0.9640257647322048E+02  0.4150363872379380E+02  0.1845986803985589E+02  0.6737826032500930E+01  0.2795518952217133E+01  0.9214477023003980E+00  0.4405120245719537E+00  0.1656084489772908E+00
+ c 1.15   0.4309777067649590E-04  0.3183258332980902E-03  0.1577556748062877E-02  0.6593631607763640E-02  0.2404184782127526E-01  0.7463019319004716E-01  0.1873567129129934E+00  0.3453802123139885E+00  0.3620476842588398E+00  0.1411115317555934E+00  0.9119417188517253E-02 -0.4765717414955977E-03  0.4138940074365050E-03 -0.3080797895240786E-03  0.4351189503636498E-04
+ c 1.15  -0.1210441502104997E-04 -0.8902427233872967E-04 -0.4444560731037140E-03 -0.1851094879409005E-02 -0.6891891861018934E-02 -0.2182379510990216E-01 -0.5987440762201581E-01 -0.1278989423936386E+00 -0.1987133683147004E+00 -0.6417046046403743E-01  0.4716907047991966E+00  0.6036397958800824E+00  0.8907417381473703E-01 -0.1671730759217737E-01  0.3665969939198914E-02
+ c 1.15   0.3659229855439432E-05  0.2693667512025436E-04  0.1345229806387242E-03  0.5596439582554824E-03  0.2089686444817525E-02  0.6624215696464111E-02  0.1834903883035066E-01  0.3970284000858804E-01  0.6435001035929994E-01  0.2152876816953234E-01 -0.1916881791490092E+00 -0.4158745071330988E+00  0.5638503644696148E-01  0.7188477309778379E+00  0.4103551054195618E+00
+ c 1.15  -0.4618640645304236E-05 -0.3281289315296794E-04 -0.1722961393970339E-03 -0.6746273831043758E-03 -0.2732243805529236E-02 -0.7835563390916489E-02 -0.2463276375515593E-01 -0.4477990106131113E-01 -0.9780636941789775E-01  0.6894725754804815E-02  0.2049527445829500E+00  0.8089897007565880E+00 -0.1364413296504336E+01 -0.6255886150900580E+00  0.1404368724765576E+01
+ c 1.15  -0.6427039782985128E-05 -0.5244842137289638E-04 -0.2320984793255246E-03 -0.1126131007959504E-02 -0.3566442097568052E-02 -0.1375117470443625E-01 -0.2972746602804718E-01 -0.9116401285331810E-01 -0.9454929632980402E-01 -0.1063086301564556E+00  0.8676503667161105E+00  0.3694187198072855E+00 -0.4173441315788587E+01  0.5085184428159794E+01 -0.2061269263815306E+01
+ p   CL    0.1207107315139004E+04  0.2855627233087455E+03  0.9124157576286071E+02  0.3385867395715874E+02  0.1366126579862395E+02  0.5729201505067751E+01  0.2446884888430032E+01  0.8868678890795006E+00  0.3384061627764571E+00  0.1208210596609467E+00
+ c 1.10   0.8607818638398917E-03  0.7284473331897618E-02  0.3729570368594969E-01  0.1308971112974555E+00  0.3035049363412853E+00  0.4261012154559989E+00  0.2713149099439288E+00  0.3298420057564256E-01 -0.5543704020826544E-02 -0.4768600224836504E-03
+ c 1.10  -0.2241672579062556E-03 -0.1938913886191673E-02 -0.9849608586927468E-02 -0.3624432701836913E-01 -0.8452656371942420E-01 -0.1330077698591291E+00 -0.4817928826671031E-01  0.3221402084170321E+00  0.5423040427143861E+00  0.2945912529968243E+00
+ c 1.10   0.3160202078067374E-03  0.2625841150897766E-02  0.1396390934716467E-01  0.4928619011863943E-01  0.1249828117609438E+00  0.1665211688907144E+00  0.1075673057088597E+00 -0.1046784842170501E+01  0.1402908667188798E+00  0.8110782218036763E+00
+ c 1.10  -0.3870583278164754E-03 -0.5470412078149305E-02 -0.1709002830831170E-01 -0.1106446941787311E+00 -0.1326989220606879E+00 -0.5187775276113544E+00  0.8152962202542834E+00  0.6956031567510371E+00 -0.1784673747355773E+01  0.1186292944645747E+01
+ d   CL    0.1050574590016789E+01  
+ c 1.1   0.1000000000000000E+01
+ d   CL    0.3486255109183041E+00
+ c 1.1   0.1000000000000000E+01
+ f   CL    0.7094496005913351E+00
+ c 1.1   0.1000000000000000E+01
+!
+! argon
+ s   AR    0.675538659275E+06  0.986636963051E+05  0.219803234807E+05  0.606661521657E+04  0.192414668906E+04  0.676384709776E+03  0.257333090515E+03  0.104264847919E+03  0.444979240557E+02  0.195922905985E+02  0.757428146340E+01  0.321646760265E+01  0.113509251975E+01  0.526739271984E+00  0.198931648561E+00
+ c 1.15   0.351709210693E-04  0.282908214977E-03  0.153024562617E-02  0.666243417934E-02  0.245064743265E-01  0.765958894165E-01  0.194272302149E+00  0.355450886725E+00  0.358293634019E+00  0.125323673214E+00  0.889311026333E-02  0.586901944317E-02 -0.100860472351E-02 -0.926818314596E-02 -0.531489243395E-02
+ c 1.15  -0.100098723584E-04 -0.803750982810E-04 -0.436813163465E-03 -0.190083871250E-02 -0.712073273825E-02 -0.228008520755E-01 -0.631120452651E-01 -0.135945809260E+00 -0.203774409144E+00 -0.502215943277E-01  0.480670567551E+00  0.590515027075E+00  0.886903945994E-01 -0.133397398769E-01  0.218793636384E-02
+ c 1.15   0.356222072495E-05  0.285901969091E-04  0.155206308491E-03  0.675969534482E-03  0.252990360666E-02  0.809076342000E-02  0.223533405962E-01  0.480428293258E-01  0.725279973377E-01  0.193321750879E-01 -0.205109624339E+00 -0.424354051190E+00  0.691479118463E-01  0.718902327096E+00  0.409741154664E+00
+ c 1.15   0.395371369286E-05  0.306190625755E-04  0.174085579246E-03  0.713020191690E-03  0.290547727418E-02  0.843584330690E-02  0.267964556830E-01  0.490740380988E-01  0.106100761856E+00 -0.240785516942E-01 -0.198140886892E+00 -0.886302784427E+00  0.143521682628E+01  0.620236594930E+00 -0.139943142783E+01
+ c 1.15  -0.578782146055E-05 -0.497661904042E-04 -0.255112739152E-03 -0.121080511071E-02 -0.390184100277E-02 -0.153232247785E-01 -0.336550100859E-01 -0.105373758097E+00 -0.100347096898E+00 -0.102790126780E+00  0.993797045285E+00  0.261705198562E+00 -0.398247429494E+01  0.486685392138E+01 -0.202898606104E+01
+ p   AR    0.130743512241E+04  0.309795642732E+03  0.995417477374E+02  0.371647738449E+02  0.151038750850E+02  0.639356851127E+01  0.277320885811E+01  0.104796171797E+01  0.403715159463E+00  0.144649462484E+00
+ c 1.10   0.939343449197E-03  0.787363668428E-02  0.398482094052E-01  0.137586335637E+00  0.312740272565E+00  0.425523952886E+00  0.252841444502E+00  0.289578532288E-01 -0.430401214790E-02 -0.653599787947E-03
+ c 1.10  -0.256065745643E-03 -0.218955874106E-02 -0.110323924059E-01 -0.399117307449E-01 -0.917487770248E-01 -0.140099153040E+00 -0.370271221555E-01  0.338743298390E+00  0.534980872539E+00  0.283722880291E+00
+ c 1.10   0.364814273416E-03  0.307462193018E-02  0.158140105064E-01  0.567253273804E-01  0.136462355057E+00  0.185604289968E+00  0.641313686935E-01 -0.108343691809E+01  0.241443757299E+00  0.759592354738E+00
+ c 1.10   0.462029513941E-03  0.650048154851E-02  0.199183210802E-01  0.130424514861E+00  0.147650746124E+00  0.575226751470E+00 -0.108837419261E+01 -0.343353258202E+00  0.157666588595E+01 -0.113676518254E+01
+ d   AR    0.127480668106E+01
+ c 1.1   0.100000000000E+01
+ d   AR    0.422416879920E+00
+ c 1.1   0.100000000000E+01
+ f   AR    0.894139819447E+00
+ c 1.1   0.100000000000E+01
+
+}
diff --git a/lib/laplace_points b/lib/laplace_points
new file mode 100644
index 00000000..1d404280
--- /dev/null
+++ b/lib/laplace_points
@@ -0,0 +1,8321 @@
+# starting guesses: Hackbusch, JCP, 129, 044112 (2008)
+# format: n_q <n_q> <R>; <t_q>; <w_q>
+n_q 1 2.0000000000e+00
+7.1512918796990488e-01
+2.0009458905089672e+00
+n_q 1 3.0000000000e+00
+5.9708336696672926e-01
+1.7376357425821021e+00
+n_q 1 4.0000000000e+00
+5.3239205766739961e-01
+1.6015030723639190e+00
+n_q 1 5.0000000000e+00
+4.9316306690405565e-01
+1.5216296303352121e+00
+n_q 1 6.0000000000e+00
+4.6884747499507368e-01
+1.4730921650589592e+00
+n_q 1 7.0000000000e+00
+4.5454961229725072e-01
+1.4448869123259267e+00
+n_q 1 8.0000000000e+00
+4.4769631684652639e-01
+1.4314535341251469e+00
+n_q 1 9.0000000000e+00
+4.4649260629880866e-01
+1.4290997869792710e+00
+n_q 1 1.0000000000e+01
+4.4649260629947779e-01
+1.4290997869805788e+00
+n_q 2 2.0000000000e+00
+4.0726923990970632e-01 2.4428035233716465e+00
+1.0724401884999553e+00 3.2918896543848644e+00
+n_q 2 3.0000000000e+00
+3.2451524499523515e-01 2.0351293469223388e+00
+8.6273527986238430e-01 2.8723614320211905e+00
+n_q 2 4.0000000000e+00
+2.7484548537694342e-01 1.8026054538227607e+00
+7.3811771113908742e-01 2.6510075653784217e+00
+n_q 2 5.0000000000e+00
+2.4121897200395581e-01 1.6503932424456509e+00
+6.5441382157912598e-01 2.5128880395953934e+00
+n_q 2 6.0000000000e+00
+2.1677626323385438e-01 1.5424317633410847e+00
+5.9399610998494679e-01 2.4179735514569072e+00
+n_q 2 7.0000000000e+00
+1.9814373071471802e-01 1.4616668234015351e+00
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+7.1176690124059203e-14 7.8170144234695801e-13 4.1333729154789143e-12 1.5941237195186832e-11 5.1032113751779399e-11 1.4397121799484701e-10 3.7012904302078621e-10 8.8545571051845290e-10 1.9991440222140787e-09 4.3026664071758424e-09 8.8934515629195005e-09 1.7754860517794494e-08 3.4389877619137498e-08 6.4860360549814468e-08 1.1946615153541118e-07 2.1542154113878072e-07 3.8106900006130897e-07 6.6243808221966124e-07 1.1333480311115285e-06 1.9108178802127451e-06 3.1783602296840062e-06 5.2208949810559632e-06 8.4766659383836504e-06 1.3613867037868531e-05 2.1642946834981019e-05 3.4080114859862749e-05 5.3183903089091880e-05 8.2295390513903072e-05 1.2632475388760838e-04 1.9244333679492665e-04 2.9106300032473285e-04 4.3721522016477310e-04 6.5248399905005138e-04 9.6770283881458710e-04 1.4267016033493042e-03 2.0914904710121343e-03 3.0494036779495160e-03 4.4229063256119548e-03 6.3830074360840018e-03 9.1675402662325951e-03 1.3105990769268916e-02 1.8653108303791705e-02 2.6434259719883176e-02 3.7306441136296713e-02 5.2440108736484865e-02 7.3428618480763638e-02 1.0243418925590264e-01 1.4238207629939323e-01 1.9721826817289634e-01 2.7225079574330247e-01 3.7460111743068841e-01 5.1380078189306921e-01 7.0258108137202491e-01 9.5792256923073582e-01 1.3024633725833863e+00 1.7664244814123404e+00 2.3903308276016038e+00 3.2290750998075199e+00 4.3585207537342505e+00 5.8875847192071573e+00 7.9841731116075989e+00 1.0944853089704045e+01 1.5471145438296906e+01
+2.2727388808854453e-13 1.4918383496726205e-12 6.1000355462766878e-12 1.9818979508592808e-11 5.5791576835960702e-11 1.4201789305613701e-10 3.3513227429934381e-10 7.4499019919409074e-10 1.5773794233966853e-09 3.2064618930588838e-09 6.2954576992812402e-09 1.1994412241705049e-08 2.2258774593803926e-08 4.0355476228538561e-08 7.1656801275033276e-08 1.2487119380059102e-07 2.1393104301403047e-07 3.6085949204571302e-07 6.0008405489509619e-07 9.8487173377192054e-07 1.5968523226422464e-06 2.5600063219076754e-06 4.0610657760803651e-06 6.3790704947301758e-06 9.9279195843393741e-06 1.5317267883501019e-05 2.3439184467407133e-05 3.5590810186746057e-05 5.3647081491014189e-05 8.0302770685536525e-05 1.1941008010186428e-04 1.7644741429523271e-04 2.5916752127077820e-04 3.7848996324719362e-04 5.4972518438018520e-04 7.9424702532975803e-04 1.1417696502853518e-03 1.6334364266789025e-03 2.3259961138714967e-03 3.2974306551317024e-03 4.6545152138899844e-03 6.5429429398997634e-03 9.1608447043065536e-03 1.2776791135685873e-02 1.7753698165047786e-02 2.4580490928914997e-02 3.3913945425836534e-02 4.6633867053251066e-02 6.3915747823781968e-02 8.7326383851757269e-02 1.1894984468065296e-01 1.6155410029840661e-01 2.1881347436239229e-01 2.9561104811868277e-01 3.9846321538844576e-01 5.3614793206932498e-01 7.2070942457170917e-01 9.6923756646210246e-01 1.3074250731179438e+00 1.7777394533634245e+00 2.4617588565680313e+00 3.5594891037995362e+00 5.8605161955205087e+00
+n_q 63 6.0000000000e+13
+7.0922485235690159e-14 7.8021866752409089e-13 4.1293480774964849e-12 1.5937786176382226e-11 5.1038922448056877e-11 1.4399723986926222e-10 3.7014387803771551e-10 8.8526883364772975e-10 1.9981096700306832e-09 4.2991212087471578e-09 8.8838253572207839e-09 1.7732197444983762e-08 3.4341284187991830e-08 6.4762768743929464e-08 1.1927949351297822e-07 2.1507796785693588e-07 3.8045612876945822e-07 6.6137334954898082e-07 1.1315399582759197e-06 1.9078082986490094e-06 3.1734391039080876e-06 5.2129761879301548e-06 8.4641079481046048e-06 1.3594216545974449e-05 2.1612575590932724e-05 3.4033709707859407e-05 5.3113755946845056e-05 8.2190417908049892e-05 1.2616915384810004e-04 1.9221476339094509e-04 2.9073010184905968e-04 4.3673434475462967e-04 6.5179482035768275e-04 9.6672259324009295e-04 1.4253175589371762e-03 2.0895501667684475e-03 3.0467023825607904e-03 4.4191710709372296e-03 6.3778768893185678e-03 9.1605396273725676e-03 1.3096500838831075e-02 1.8640327884684536e-02 2.6417160639211040e-02 3.7283715468800299e-02 5.2410108363550978e-02 7.3389288035809574e-02 1.0238299497226817e-01 1.4231593553035102e-01 1.9713348764502869e-01 2.7214303123923339e-01 3.7446537391289281e-01 5.1363148127400904e-01 7.0237223506651381e-01 9.5766810335155272e-01 1.3021576624570288e+00 1.7660631537369682e+00 2.3899118740123595e+00 3.2286002999968741e+00 4.3579973102701270e+00 5.8870268459583448e+00 7.9836031033788917e+00 1.0944301186938109e+01 1.5470647881313727e+01
+2.2672532633516206e-13 1.4896259242883850e-12 6.0979865782775323e-12 1.9823384757391870e-11 5.5808026854434181e-11 1.4203456698483548e-10 3.3506937510427384e-10 7.4457860911468031e-10 1.5759311740215941e-09 3.2025799431575582e-09 6.2866310940848490e-09 1.1976202851687904e-08 2.2223469558336141e-08 4.0290015637735547e-08 7.1539596627764937e-08 1.2466729090954880e-07 2.1358486712540390e-07 3.6028410427555989e-07 5.9914542972041577e-07 9.8336600402478197e-07 1.5944731871248336e-06 2.5562988207176096e-06 4.0553613431448293e-06 6.3703965152018617e-06 9.9148745360111305e-06 1.5297850417358051e-05 2.3410561366760502e-05 3.5549003902302236e-05 5.3586552753706222e-05 8.0215865485815100e-05 1.1928630298619649e-04 1.7627248143141310e-04 2.5892213730662356e-04 3.7814825566468807e-04 5.4925271889957709e-04 7.9359831629258204e-04 1.1408850733894368e-03 1.6322384403628584e-03 2.3243847019988250e-03 3.2952779275918611e-03 4.6516591490131575e-03 6.5391803293881230e-03 9.1559234961430206e-03 1.2770402584921969e-02 1.7745469503840483e-02 2.4569979709250650e-02 3.3900637353456102e-02 4.6617180041493927e-02 6.3895046172752185e-02 8.7301007976850031e-02 1.1891916363328930e-01 1.6151759620594788e-01 2.1877086938352722e-01 2.9556248432973697e-01 3.9840949395454378e-01 5.3609080718068336e-01 7.2065192506267206e-01 9.6918427758520742e-01 1.3073822513231534e+00 1.7777147822280668e+00 2.4617606151883131e+00 3.5595245779531575e+00 5.8605900043154069e+00
diff --git a/profile/jet.jl b/profile/jet.jl
index cc7914b3..a0a71bae 100644
--- a/profile/jet.jl
+++ b/profile/jet.jl
@@ -6,18 +6,20 @@ geometry="O      0.000000000    0.000000000   -0.130186067
             H1     0.000000000    1.489124508    1.033245507
             H2     0.000000000   -1.489124508    1.033245507"
 
-basis="vdz"
+basis=Dict("ao"=>"6-31g", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvtz-mpfit")
 
 @time @ECinit
 @time @dfhf
-#@time @dfcc mp2
-@time @cc dcsd
-#@time @dfcc svd-dcsd
+@dfints
 
-@report_opt target_modules=(@__MODULE__,
+println("\n" * "="^80)
+println("RUNNING JET TYPE STABILITY ANALYSIS")
+println("="^80 * "\n")
+
+@report_opt ignored_modules=(Base, ElemCo.Outputs, ElemCo.DMRG, ElemCo.TREXIO, ElemCo.DIIS) target_modules=(@__MODULE__,
                             ElemCo,
                             ElemCo.BOHF,
-                            ElemCo.CCDriver,
+                            ElemCo.Drivers,
                             ElemCo.CCTools,
                             ElemCo.Constants,
                             ElemCo.CoupledCluster,
@@ -28,7 +30,7 @@ basis="vdz"
                             ElemCo.DFHF,
                             ElemCo.DFMCSCF,
                             ElemCo.DFTools,
-                            ElemCo.DIIS,
+                            #ElemCo.DIIS,
                             #ElemCo.DMRG,
                             ElemCo.DumpTools,
                             ElemCo.ECInfos,
@@ -46,16 +48,19 @@ basis="vdz"
                             ElemCo.Elements,
                             ElemCo.Integrals,
                             ElemCo.Interfaces,
-                            ElemCo.Libcint5,
+                            ElemCo.Libcint,
                             ElemCo.MoldenInterface,
                             ElemCo.MolproInterface,
-                            ElemCo.MSystem
+                            ElemCo.MSystems,
+                            ElemCo.FCI,
                             #) ElemCo.DfDump.dfdump(EC)
                             #) ElemCo.DFHF.dfhf(EC)
-                            #) ElemCo.CCDriver.dfccdriver(EC,"MP2")
-                            #) ElemCo.CCDriver.ccdriver(EC,"λCCSD")
-                            ) ElemCo.CCDriver.ccdriver(EC,"SVD-DC-CCSDT")
-                            #) ElemCo.CCDriver.dfccdriver(EC,"SVD-DCSD")
+                            #) ElemCo.Drivers.dfccdriver(EC,"MP2")
+                            ) ElemCo.Drivers.ccdriver(EC,"λCCSD")
+                            # ) ElemCo.Drivers.ccdriver(EC,"SVD-DC-CCSDT")
+                            #) ElemCo.Drivers.dfccdriver(EC,"SVD-DCSD")
+                            #  ) ElemCo.Drivers.fcidriver(EC,ciphi=true)
                             
+
 end
 @time main()
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index a3e4e914..40d967e3 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -6,8 +6,11 @@
 module ElemCo
 
 include("version.jl")
+include("../lib/TREXIO/src/TREXIO.jl")  # Include standalone TREXIO module
 include("infos/abstractEC.jl")
+include("tools/mtensoroperations.jl")
 include("tools/descdict.jl")
+include("tools/vecdict.jl")
 include("tools/outputs.jl")
 include("tools/utils.jl")
 include("tools/constants.jl")
@@ -20,23 +23,28 @@ include("system/msystems.jl")
 include("system/basisset.jl")
 include("system/integrals.jl")
 
+include("infos/ecinfos.jl")
+
+include("interfaces/trexio.jl")
 include("system/wavefunctions.jl")
 
-include("infos/ecinfos.jl")
 include("infos/ecmethods.jl")
 include("tools/tensortools.jl")
 include("solvers/diis.jl")
 include("solvers/davidson.jl")
+include("cc/laplace.jl")
 include("scf/orbtools.jl")
 include("scf/fockfactory.jl")
 include("integrals/dumptools.jl")
 include("integrals/dftools.jl")
 include("integrals/decomptools.jl")
+include("fci/fci.jl")
 include("cc/cctools.jl")
 include("cc/dfcc.jl")
 include("cc/cc.jl")
 include("cc/dmrg.jl")
-include("cc/ccdriver.jl")
+include("eom/eom.jl")
+include("cc/drivers.jl")
 
 include("scf/bohf.jl")
 
@@ -69,7 +77,7 @@ using .TensorTools
 using .FockFactory
 using .CCTools
 using .CoupledCluster
-using .CCDriver
+using .Drivers
 using .DFCoupledCluster
 using .FciDumps
 using .DumpTools
@@ -83,20 +91,25 @@ using .DFMCSCF
 using .DfDump
 using .DMRG
 using .Interfaces
+using .TREXIO  # Use the standalone TREXIO module
+using .TrexioInterface
 
 
 export @mainname, @print_input
-export @loadfile, @savefile, @copyfile
+export @loadfile, @savefile, @copyfile, @deletefile
+export @loadwf, @savewf, @copywf
 export @ECinit, @tryECinit, @setupEC, @set, @opt, @reset, @run, @var2string, @dummy
 export @transform_ints, @write_ints, @dfints, @freeze_orbs, @rotate_orbs, @show_orbs
 export @dfhf, @dfhf_positron, @dfuhf, @cc, @dfcc, @dfmp2, @bohf, @bouhf, @dfmcscf
+export @fci, @ciphi, @sci, @ciϕ
 export @import_matrix, @export_molden
 export @molpro_input, @molpro_output, @check_molproinfo
 # from Utils
 export last_energy
 # from DescDict
 export ODDict
-
+# from Drivers
+export extrapolate
 
 """
     __init__()
@@ -172,7 +185,6 @@ end
   # Example
 ```julia
 fock = @loadfile("f_mm")
-orbs = @loadfile("C_Am")
 ```
 """
 macro loadfile(filename)
@@ -220,6 +232,172 @@ macro copyfile(from_file, to_file, kwargs...)
   end
 end
 
+"""
+    @deletefile(filename)
+
+  Delete file `filename` from `EC.scr` directory.
+"""
+macro deletefile(filename)
+  strfilename = clean_exprstring(filename)
+  return quote
+    strfilename = @var2string($(esc(filename)), $(esc(strfilename)))
+    delete_file!($(esc(:EC)), strfilename)
+  end
+end
+
+"""
+    @loadwf(what...; start=false, state=1)
+
+  Load wavefunction data from the trexio dump file.
+
+  The arguments `what` can be a vector of strings, a string variable or a list of arguments 
+  specifying what to load.
+  Possible values are: 
+
+  - `all`: load everything available (overrides other options)
+  - `orbital_energies`: molecular orbital energies
+  - `orbital_occupations`: molecular orbital occupations
+  - `amplitudes`: restricted CC amplitudes (T1, T2)
+  - `unrestricted_amplitudes`: unrestricted CC amplitudes (T1a, T1b, T2a, T2b, T2ab)
+  - `determinants`: selected CI determinants and coefficients
+
+  The loaded data are returned as a dictionary with keys corresponding to the requested data.
+  `basis`, `orbitals` and `orbital_type` are always included in the output.
+
+# Keyword Arguments
+- `start::Bool=false`: If true, read from `wf.start` file instead of `wf.dump`
+- `state::Int=1`: State number for determinants (1 = ground state)
+- `OPattern::Type=UInt64`: Orbital pattern type for determinants (use `UInt128` for >64 orbitals)
+
+# Examples
+```julia
+julia> wf = @loadwf orbital_energies orbital_occupations
+julia> wf["basis"]  # basis set information
+julia> wf = @loadwf ["orbital_energies", "orbital_occupations"]
+julia> wf = @loadwf amplitudes  # load CC amplitudes
+julia> wf = @loadwf determinants state=2  # load determinants for excited state
+julia> wf = @loadwf all start=true  # load everything from start file
+```
+"""
+macro loadwf(args...)
+  what, kwargs = separate_kwargs(args)
+  strwhat = String[clean_exprstring(w) for w in what]
+  if length(strwhat) == 1
+    return quote
+      $(esc(:@tryECinit))
+      strwhat = @var2string($(esc(what[1])), $(esc(strwhat)), AbstractArray)
+      load_wavefunction($(esc(:EC)), strwhat; $(kwargs...))
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      load_wavefunction($(esc(:EC)), $(esc(strwhat)); $(kwargs...))
+    end
+  end
+end
+
+"""
+    @savewf(wf::AbstractDict; state=1)
+
+  Save wavefunction data to the trexio dump file.
+
+  The argument `wf` is a dictionary with the data to be saved.
+  Possible keys are:
+
+**Orbital data:**
+- `"basis"`: basis set information
+- `"orbitals"`: molecular orbitals
+- `"rotations"`: orbital rotations (alternative to `"orbitals"`)
+- `"orbital_type"`: type of the orbitals (e.g., "RHF", "UHF", "ROHF", "MCSCF")
+- `"orbital_energies"`: molecular orbital energies
+- `"orbital_occupations"`: molecular orbital occupations
+
+**Restricted CC amplitudes:**
+- `"T1"`: singles amplitudes (nvirt × nocc)
+- `"T2"`: doubles amplitudes (nvirt × nvirt × nocc × nocc)
+
+**Unrestricted CC amplitudes:**
+- `"T1a"`, `"T1b"`: α and β singles amplitudes
+- `"T2a"`, `"T2b"`, `"T2ab"`: αα, ββ, and αβ doubles amplitudes
+
+**Selected CI (CIPHI) data:**
+- `"determinants"`: vector of determinants
+- `"ci_coefficients"`: CI coefficients (vector for single state, matrix for multi-state)
+
+# Keyword Arguments
+- `state::Int=1`: State number for determinants (used when `ci_coefficients` is a vector)
+
+# Examples
+```julia
+julia> wf = @loadwf orbital_energies orbital_occupations
+julia> orbs = wf["orbitals"]
+[...]
+julia> wf1 = Dict("basis"=>wf["basis"], "orbitals"=>orbs, "orbital_type"=>"modified RHF") 
+julia> @savewf wf1
+
+julia> # Save amplitudes
+julia> @savewf Dict("T1"=>T1, "T2"=>T2)
+
+julia> # Save determinants for excited state
+julia> @savewf Dict("determinants"=>dets, "ci_coefficients"=>coeffs) state=2
+```
+"""
+macro savewf(args...)
+  positional, kwargs = separate_kwargs(args)
+  
+  if isempty(positional)
+    error("@savewf requires a dictionary argument")
+  end
+  wf = positional[1]
+  
+  return quote
+    $(esc(:@tryECinit))
+    save_wavefunction($(esc(:EC)), $(esc(wf)); $(kwargs...))
+  end
+end
+
+"""
+    @copywf(to_file::AbstractString=""; start=false, state=0)
+
+  Copy wavefunction data from the current trexio dump file to another dump file.
+
+  If `to_file` is not provided, the wavefunction is copied to [`EC.options.wf.store`](@ref ECInfos.WfOptions) file.
+  Note: This does not check the contents of the files.
+
+# Keyword Arguments
+- `start::Bool=false`: If true, copy from `wf.start` file instead of `wf.dump`.
+- `state::Int=0`: State number for determinant files. If 0, copies the main dump file.
+                   If >0, copies the state-specific determinant file (e.g., `file_state2.h5`).
+
+# Examples
+```julia
+julia> @copywf  # copy dump to store
+julia> @copywf "backup.h5"  # copy dump to backup file
+julia> @copywf start=true  # copy start file to store
+julia> @copywf "backup.h5" start=true  # copy start file to backup
+julia> @copywf state=2  # copy state 2 determinant file to store
+julia> @copywf "state2_backup.h5" state=2  # copy state 2 to specific file
+```
+"""
+macro copywf(args...)
+  positional, kwargs = separate_kwargs(args)
+  
+  if isempty(positional)
+    return quote
+      $(esc(:@tryECinit))
+      copy_wavefunction($(esc(:EC)), ""; $(kwargs...))
+    end
+  else
+    to_file_expr = positional[1]
+    to_file = clean_exprstring(to_file_expr)
+    return quote
+      $(esc(:@tryECinit))
+      strto = @var2string($(esc(to_file_expr)), $(esc(to_file)))
+      copy_wavefunction($(esc(:EC)), strto; $(kwargs...))
+    end
+  end
+end
+
 """ 
     @ECinit()
 
@@ -253,19 +431,6 @@ macro ECinit()
   end
 end
 
-# """ 
-#     @checkEC()
-
-#   Check current molecular system and/or fcidump in `EC::ECInfo` vs the defined variables.
-#   If variables `geometry::String` and `basis::Dict{String,Any}`
-#   and/or `fcidump::String` have changed, update `EC`.
-# """
-# macro checkEC()
-#   return quote
-#     $(esc(:@setupEC))
-#   end
-# end
-
 """ 
     @setupEC()
 
@@ -274,17 +439,29 @@ end
 macro setupEC()
   return quote
     try
-      (!isnothing($(esc(:geometry))) && !isnothing($(esc(:basis)))) || throw(UndefVarError(:geometry))
-      println("Geometry: ",$(esc(:geometry)))
-      println("Basis: ",$(esc(:basis)))
-      $(esc(:EC)).system = parse_geometry($(esc(:geometry)),$(esc(:basis)))
+      !isnothing($(esc(:fcidump))) || throw(UndefVarError(:fcidump))
+      @assert(typeof($(esc(:fcidump))) <: AbstractString, "fcidump must be a String")
+      if fd_origin($(esc(:EC)).fd) != $(esc(:fcidump))
+        println("FCIDump: ",$(esc(:fcidump)))
+        $(esc(:EC)).fd = read_fcidump($(esc(:fcidump)))
+      end
     catch err
       isa(err, UndefVarError) || rethrow(err)
     end
     try
-      !isnothing($(esc(:fcidump))) || throw(UndefVarError(:fcidump))
-      println("FCIDump: ",$(esc(:fcidump)))
-      $(esc(:EC)).fd = read_fcidump($(esc(:fcidump)))
+      (!isnothing($(esc(:geometry))) && !isnothing($(esc(:basis)))) || throw(UndefVarError(:geometry))
+      @assert(typeof($(esc(:geometry))) <: AbstractString, "geometry must be a String")
+      @assert(typeof($(esc(:basis))) <: Union{AbstractDict, AbstractString}, "basis must be a Dict or a String")
+      system = parse_geometry($(esc(:geometry)),$(esc(:basis)))
+      if !isapprox(system, $(esc(:EC)).system) && !isempty($(esc(:EC)).fd)
+        println("Geometry or basis changed, the integrals will be regenerated.")
+        $(esc(:EC)).fd = TFDump()  # reset fcidump
+      end
+      if !issame(system, $(esc(:EC)).system)
+        println("Geometry: ",$(esc(:geometry)))
+        println("Basis: ",$(esc(:basis)))
+        $(esc(:EC)).system = system
+      end
     catch err
       isa(err, UndefVarError) || rethrow(err)
     end
@@ -306,6 +483,8 @@ macro tryECinit()
     end
     if runECinit[1]
       $(esc(:@ECinit))
+    else
+      $(esc(:@setupEC))
     end
   end
 end
@@ -372,6 +551,7 @@ var"@opt" = var"@set"
 macro reset(opt)
   stropt="$opt"
   return quote
+    $(esc(:@tryECinit))
     if hasproperty($(esc(:EC)).options, Symbol($(esc(stropt))))
       $(esc(:EC)).options.$opt = typeof($(esc(:EC)).options.$opt)()
     else
@@ -389,99 +569,115 @@ macro run(method, kwargs...)
   end
 end
 
-"""
-    clean_exprstring(expr)
+""" 
+    @dfhf(opts_block=nothing)
 
-  Return a clean string from an expression, i.e., without empty spaces and extra parentheses.
+  Run DF-HF calculation. The orbitals are stored to [`WfOptions.dump`](@ref ECInfos.WfOptions).
+
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
 
   # Examples
 ```julia
-julia> clean_exprstring(:(SVD-CCSD))
-"SVD-CCSD"
-julia> clean_exprstring(:(eom-svd-df-ccsd(t)))
-"eom-svd-df-ccsd(t)"
+@dfhf
+# with local options:
+@dfhf begin
+  @set scf maxit=100 thr=1.e-12
+  @set wf charge=-1
+end
 ```
 """
-function clean_exprstring(expr)
-  if !(expr isa Expr) || expr.head != :call || expr.args[1] ∉ [:-, :+, :*, :/]
-    return string(expr)
+macro dfhf(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts) do
+        if $(esc(:EC)).options.wf.npositron > 0
+          dfhf_positron($(esc(:EC)))
+        else
+          dfhf($(esc(:EC)))
+        end
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if $(esc(:EC)).options.wf.npositron > 0
+        dfhf_positron($(esc(:EC)))
+      else
+        dfhf($(esc(:EC)))
+      end
+    end
   end
-  return join([clean_exprstring(a) for a in expr.args[2:end]], string(expr.args[1]))
 end
 
-"""
-    @var2string(var, strvar="")
+""" 
+    @dfuhf(opts_block=nothing)
 
-  Return string representation of `var`.
+  Run DF-UHF calculation. The orbitals are stored to [`WfOptions.dump`](@ref ECInfos.WfOptions).
 
-  If `var` is a String variable, return the value of the variable.
-  Otherwise, return the string representation of `var` (or `strvar` if provided).
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
 
   # Examples
 ```julia
-julia> @var2string(CCSD)
-"CCSD"
-julia> CCSD = "UCCSD";
-julia> @var2string(CCSD)
-"UCCSD"
+@dfuhf
+# with local options:
+@dfuhf begin
+  @set scf maxit=100
+end
 ```
 """
-macro var2string(var, strvar="")
-  if strvar == ""
-    strvar = clean_exprstring(var)
-  end
-  valvar = :($(esc(var)))
-  return quote
-    isvar = [false]
-    try @assert(typeof($(esc(var))) <: AbstractString)
-      isvar[1] = true
-    catch
+macro dfuhf(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts) do
+        dfuhf($(esc(:EC)))
+      end
     end
-    if isvar[1]
-      $valvar
-    else
-      $(esc(strvar))
+  else
+    return quote
+      $(esc(:@tryECinit))
+      dfuhf($(esc(:EC)))
     end
   end
 end
 
-""" 
-    @dfhf()
-
-  Run DF-HF calculation. The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
 """
-macro dfhf()
-  return quote
-    $(esc(:@tryECinit))
-    if $(esc(:EC)).options.wf.npositron > 0
-      dfhf_positron($(esc(:EC)))
-    else
-      dfhf($(esc(:EC)))
-    end
-  end
-end
+    @dfmcscf(opts_block=nothing)
 
-""" 
-    @dfuhf()
-
-  Run DF-UHF calculation. The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
-"""
-macro dfuhf()
-  return quote
-    $(esc(:@tryECinit))
-    dfuhf($(esc(:EC)))
-  end
-end
+  Run DF-MCSCF calculation. The orbitals are stored to [`WfOptions.dump`](@ref ECInfos.WfOptions).
 
-"""
-    @dfmcscf()
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
 
-  Run DF-MCSCF calculation. The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  # Examples
+```julia
+@dfmcscf
+# with local options:
+@dfmcscf begin
+  @set scf maxit=100
+  @set wf active="(4,4)"
+end
+```
 """
-macro dfmcscf()
-  return quote
-    $(esc(:@tryECinit))
-    dfmcscf($(esc(:EC)))
+macro dfmcscf(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts) do
+        dfmcscf($(esc(:EC)))
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      dfmcscf($(esc(:EC)))
+    end
   end
 end
 
@@ -489,7 +685,7 @@ end
     @dfints()
 
   Generate 2 and 4-idx MO integrals using density fitting.
-  The MO coefficients are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  The MO coefficients are read from [`WfOptions.dump`](@ref ECInfos.WfOptions).
 """
 macro dfints()
   return quote
@@ -499,7 +695,7 @@ macro dfints()
 end
 
 """ 
-    @cc(method, kwargs...)
+    @cc(method, args...)
 
   Run coupled cluster calculation.
 
@@ -507,6 +703,9 @@ end
   The method can be specified as a string or as a variable, e.g., 
   `@cc CCSD` or `@cc "CCSD"` or `ccmethod="CCSD";  @cc ccmethod`.
   
+  Optionally, a `begin...end` block can be provided as the last argument to set 
+  local options for this call. The options are reset after the call completes.
+  
   # Keyword arguments
   - `fcidump::String`: fcidump file (default: "", i.e., use integrals from `EC`).
   - `occa::String`: occupied α orbitals (default: "-").
@@ -525,31 +724,70 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit"
 @dfhf
 @dfints
 @cc ccsd
+# with local options:
+@cc ccsd begin
+  @set wf charge=-1 ms2=1
+  @set cc maxit=30
+end
 ```
 """
-macro cc(method, kwargs...)
+macro cc(method, args...)
   strmethod = clean_exprstring(method)
+  # Check if last argument is an options block
+  local_opts_expr = nothing
+  if !isempty(args) && is_options_block(args[end])
+    local_opts_expr = parse_options_block(args[end])
+    kwargs = args[1:end-1]
+  else
+    kwargs = args
+  end
   ekwa = [esc(a) for a in kwargs]
-  if kwarg_provided_in_macro(kwargs, :fcidump)
-    return quote
-      $(esc(:@tryECinit))
-      strmethod = @var2string($(esc(method)), $(esc(strmethod)))
-      ccdriver($(esc(:EC)), strmethod; $(ekwa...))
+  
+  if !isnothing(local_opts_expr)
+    # With local options
+    if kwarg_provided_in_macro(kwargs, :fcidump)
+      return quote
+        $(esc(:@tryECinit))
+        with_local_options($(esc(:EC)), $local_opts_expr) do
+          strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+          ccdriver($(esc(:EC)), strmethod; $(ekwa...))
+        end
+      end
+    else
+      return quote
+        $(esc(:@tryECinit))
+        with_local_options($(esc(:EC)), $local_opts_expr) do
+          if isempty($(esc(:EC)).fd)
+            dfdump($(esc(:EC)))
+          end
+          strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+          ccdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...))
+        end
+      end
     end
   else
-    return quote
-      $(esc(:@tryECinit))
-      if !fd_exists($(esc(:EC)).fd)
-        $(esc(:@dfints))
+    # Without local options (original behavior)
+    if kwarg_provided_in_macro(kwargs, :fcidump)
+      return quote
+        $(esc(:@tryECinit))
+        strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+        ccdriver($(esc(:EC)), strmethod; $(ekwa...))
+      end
+    else
+      return quote
+        $(esc(:@tryECinit))
+        if isempty($(esc(:EC)).fd)
+          $(esc(:@dfints))
+        end
+        strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+        ccdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...))
       end
-      strmethod = @var2string($(esc(method)), $(esc(strmethod)))
-      ccdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...))
     end
   end
 end
 
 """
-    @dfcc(method="svd-dcsd")
+    @dfcc(method="svd-dcsd", opts_block=nothing)
 
   Run coupled cluster calculation using density fitted integrals.
 
@@ -557,6 +795,9 @@ end
   The method can be specified as a string or as a variable, e.g., 
   `@dfcc SVD-DCSD` or `@dfcc "SVD-DCSD"` or `ccmethod="SVD-DCSD";  @dfcc ccmethod`.
   
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
+  
   # Examples
 ```julia
 geometry="bohr
@@ -566,120 +807,340 @@ H2     0.000000000   -1.489124508    1.033245507"
 basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit")
 @dfhf
 @dfcc svd-dcsd
+# with local options:
+@dfcc svd-dcsd begin
+  @set cc maxit=30
+end
 ```
 """
-macro dfcc(method="svd-dcsd")
+macro dfcc(method="svd-dcsd", opts_block=nothing)
   strmethod = clean_exprstring(method)
-  return quote
-    $(esc(:@tryECinit))
-    strmethod = @var2string($(esc(method)), $(esc(strmethod)))
-    dfccdriver($(esc(:EC)), strmethod)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts) do
+        strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+        dfccdriver($(esc(:EC)), strmethod)
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      strmethod = @var2string($(esc(method)), $(esc(strmethod)))
+      dfccdriver($(esc(:EC)), strmethod)
+    end
   end
 end
 
 """ 
-    @dfmp2()
+    @dfmp2(opts_block=nothing)
 
   Run density-fitted MP2 calculation.
 
   If `save` is set in [`CcOptions.save`](@ref ECInfos.CcOptions), 
   the MP2 doubles amplitudes are saved to `save`*"_2" file.
+
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
+
+  # Examples
+```julia
+@dfmp2
+# with local options:
+@dfmp2 begin
+  @set cc save="mp2_amplitudes"
+end
+```
 """
-macro dfmp2()
-  return quote
-    $(esc(:@tryECinit))
-    dfccdriver($(esc(:EC)), "MP2")
+macro dfmp2(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts) do
+        dfccdriver($(esc(:EC)), "MP2")
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      dfccdriver($(esc(:EC)), "MP2")
+    end
+  end
+end
+
+""" 
+    @fci(args...)
+
+  Run FCI calculation.
+
+  Optionally, a `begin...end` block can be provided as the last argument to set 
+  local options for this call. The options are reset after the call completes.
+
+  # Keyword arguments
+  - `occa::String`: occupied α orbitals (default: "-").
+  - `occb::String`: occupied β orbitals (default: "-").
+
+  The occupation strings can be given as a `+` separated list, e.g. `occa = 1+2+3` or equivalently `1-3`. 
+  Additionally, the spatial symmetry of the orbitals can be specified with the syntax `orb.sym`, e.g. `occa = "-5.1+-2.2+-4.3"`.
+
+  # Examples
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"6-31g", "jkfit"=>"vdz-jkfit", "mpfit"=>"vdz-mpfit")
+@dfhf
+@fci
+# with local options:
+@fci begin
+  @set wf charge=-1
+end
+```
+"""
+macro fci(args...)
+  # Check if last argument is an options block
+  local_opts_expr = nothing
+  if !isempty(args) && is_options_block(args[end])
+    local_opts_expr = parse_options_block(args[end])
+    kwargs = args[1:end-1]
+  else
+    kwargs = args
+  end
+  ekwa = [esc(a) for a in kwargs]
+  
+  if !isnothing(local_opts_expr)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts_expr) do
+        if isempty($(esc(:EC)).fd)
+          dfdump($(esc(:EC)))
+        end
+        fcidriver($(esc(:EC)); $(ekwa...))
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        $(esc(:@dfints))
+      end
+      fcidriver($(esc(:EC)); $(ekwa...))
+    end
   end
 end
 
 """ 
-    @bohf()
+    @ciphi(args...)
+
+  Run CIPHI (CIΦ - CI via Perturbative and Heat-Bath Iterative selection) calculation.
+
+  Optionally, a `begin...end` block can be provided as the last argument to set 
+  local options for this call. The options are reset after the call completes.
+
+  # Keyword arguments
+  - `occa::String`: occupied α orbitals (default: "-").
+  - `occb::String`: occupied β orbitals (default: "-").
+
+  The occupation strings can be given as a `+` separated list, e.g. `occa = 1+2+3` or equivalently `1-3`. 
+  Additionally, the spatial symmetry of the orbitals can be specified with the syntax `orb.sym`, e.g. `occa = "-5.1+-2.2+-4.3"`.
+
+  `@sci` and `@ciϕ` are aliases for this macro.
+
+  # Examples
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"6-31g", "jkfit"=>"vdz-jkfit", "mpfit"=>"vdz-mpfit")
+@dfhf
+@ciphi
+# with local options:
+@ciphi begin
+  @set ciphi epsilon=1.e-4
+end
+```
+"""
+macro ciphi(args...)
+  # Check if last argument is an options block
+  local_opts_expr = nothing
+  if !isempty(args) && is_options_block(args[end])
+    local_opts_expr = parse_options_block(args[end])
+    kwargs = args[1:end-1]
+  else
+    kwargs = args
+  end
+  ekwa = [esc(a) for a in kwargs]
+  
+  if !isnothing(local_opts_expr)
+    return quote
+      $(esc(:@tryECinit))
+      with_local_options($(esc(:EC)), $local_opts_expr) do
+        if isempty($(esc(:EC)).fd)
+          dfdump($(esc(:EC)))
+        end
+        fcidriver($(esc(:EC)); $(ekwa...), ciphi=true)
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        $(esc(:@dfints))
+      end
+      fcidriver($(esc(:EC)); $(ekwa...), ciphi=true)
+    end
+  end
+end
+
+"""
+    @sci(args...)
+
+  Alias for [`@ciphi`](@ref).
+"""
+var"@sci" = var"@ciphi"
+
+"""
+    @ciϕ(args...)
+
+  Alias for [`@ciphi`](@ref).
+"""
+var"@ciϕ" = var"@ciphi"
+
+""" 
+    @bohf(opts_block=nothing)
 
   Run bi-orthogonal HF calculation using FCIDUMP integrals.
 
-  The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  The orbital rotations are stored to [`WfOptions.dump`](@ref ECInfos.WfOptions).
   For open-shell systems (or UHF FCIDUMPs), the BO-UHF energy is calculated.
 
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
+
   # Examples
 ```julia
 fcidump = "FCIDUMP"
 @bohf
+# with local options:
+@bohf begin
+  @set scf maxit=100
+end
 ```
 """
-macro bohf()
-  return quote
-    $(esc(:@tryECinit))
-    if !fd_exists($(esc(:EC)).fd)
-      error("No FCIDump found.")
+macro bohf(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        error("No FCIDump found.")
+      end
+      with_local_options($(esc(:EC)), $local_opts) do
+        if is_closed_shell($(esc(:EC)))
+          bohf($(esc(:EC)))
+        else
+          bouhf($(esc(:EC)))
+        end
+      end
     end
-    if is_closed_shell($(esc(:EC)))
-      bohf($(esc(:EC)))
-    else
-      bouhf($(esc(:EC)))
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        error("No FCIDump found.")
+      end
+      if is_closed_shell($(esc(:EC)))
+        bohf($(esc(:EC)))
+      else
+        bouhf($(esc(:EC)))
+      end
     end
   end
 end
 
 """ 
-    @bouhf()
+    @bouhf(opts_block=nothing)
 
   Run bi-orthogonal UHF calculation using FCIDUMP integrals.
+
+  Optionally, a `begin...end` block can be provided to set local options for this call.
+  The options are reset after the call completes.
+
+  # Examples
+```julia
+fcidump = "FCIDUMP"
+@bouhf
+# with local options:
+@bouhf begin
+  @set scf maxit=100
+end
+```
 """
-macro bouhf()
-  return quote
-    $(esc(:@tryECinit))
-    if !fd_exists($(esc(:EC)).fd)
-      error("No FCIDump found.")
+macro bouhf(opts_block=nothing)
+  if !isnothing(opts_block) && is_options_block(opts_block)
+    local_opts = parse_options_block(opts_block)
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        error("No FCIDump found.")
+      end
+      with_local_options($(esc(:EC)), $local_opts) do
+        bouhf($(esc(:EC)))
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if isempty($(esc(:EC)).fd)
+        error("No FCIDump found.")
+      end
+      bouhf($(esc(:EC)))
     end
-    bouhf($(esc(:EC)))
   end
 end
 
 """
-    @transform_ints(type="")
+    @transform_ints()
 
-  Rotate FCIDump integrals using [`WfOptions.orb`](@ref ECInfos.WfOptions) as transformation 
-  matrices.
+  Rotate FCIDump integrals using rotations from [`WfOptions.dump`](@ref ECInfos.WfOptions) 
+  as transformation matrices.
 
-  The orbitals are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
-  If type is one of [bo, BO, bi-orthogonal, Bi-orthogonal, biorth, biorthogonal, Biorthogonal], 
-  the bi-orthogonal orbitals are used and the left transformation matrix is
-  read from [`WfOptions.orb`](@ref ECInfos.WfOptions)*[`WfOptions.left`](@ref ECInfos.WfOptions).
+  The orbital rotations are read from [`WfOptions.dump`](@ref ECInfos.WfOptions).
+  If type of the rotations contains the word `biorthogonal`, 
+  the bi-orthogonal orbitals are used.
 """
-macro transform_ints(type="")
-  strtype = clean_exprstring(type)
+macro transform_ints()
   return quote
     $(esc(:@tryECinit))
-    if !fd_exists($(esc(:EC)).fd)
+    if isempty($(esc(:EC)).fd)
       error("No FCIDump found.")
     end
-    CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb)
-    strtype = @var2string($(esc(type)), $(esc(strtype)))
-    if strtype ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
-      CMOl = load($(esc(:EC)), $(esc(:EC)).options.wf.orb*$(esc(:EC)).options.wf.left)
-    elseif strtype == ""
-      CMOl = CMOr
-    else
-      error("Unknown type in @transform_ints: ", strtype)
-    end
-    transform_fcidump($(esc(:EC)).fd, CMOl, CMOr)
+    CMOl, CMOr = load_left_right_rotations($(esc(:EC)))
+    transform_fcidump!($(esc(:EC)).fd, CMOl, CMOr)
   end
 end
 
 """
-    @write_ints(file="FCIDUMP", tol=-1.0)
+    @write_ints(file="FCIDUMP", kwargs...)
 
   Write FCIDump integrals to file `file`.
 
-If `tol` is negative, all integrals are written, otherwise only integrals with absolute value larger than `tol` are written.
+  # Keyword arguments
+  - `tol::Float64`: tolerance for writing integrals (default: `-1.0` - all integrals are written).
+  - `format::Symbol`: format for writing integrals (default: `:ascii`). Can be `:npy` for NumPy format.
 """
-macro write_ints(file="FCIDUMP", tol=-1.0)
+macro write_ints(file="FCIDUMP", kwargs...)
+  ekwa = [esc(a) for a in kwargs]
   return quote
     $(esc(:@tryECinit))
-    if !fd_exists($(esc(:EC)).fd)
+    if isempty($(esc(:EC)).fd)
       error("No FCIDump found.")
     end
-    write_fcidump($(esc(:EC)).fd, $file, $tol)
+    write_fcidump($(esc(:EC)).fd, $file; $(ekwa...))
   end
 end
 
@@ -734,10 +1195,10 @@ end
 """
     @rotate_orbs(orb1, orb2, angle, kwargs...)
 
-  Rotate orbitals `orb1` and `orb2` from [`WfOptions.orb`](@ref ECInfos.WfOptions) 
+  Rotate orbitals `orb1` and `orb2` from [`WfOptions.dump`](@ref ECInfos.WfOptions) 
   by `angle` (in degrees). For UHF, `spin` can be `:α` or `:β` (keyword argument).
   
-  The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  The orbitals are stored to [`WfOptions.store`](@ref ECInfos.WfOptions).
 
   # Keyword arguments
   - `spin::Symbol`: spin of the orbitals (default: `:α`).
@@ -800,6 +1261,7 @@ end
 macro export_molden(filename)
   strfilename = clean_exprstring(filename)
   return quote
+    $(esc(:@tryECinit))
     strfilename = @var2string($(esc(filename)), $(esc(strfilename)))
     export_molden_orbitals($(esc(:EC)), strfilename)
   end
@@ -831,12 +1293,12 @@ macro molpro_input(filename="elemcoil")
     if newbasis[1]
       $(esc(:basis)) = ao_basis
     end
-    $(esc(:@ECinit))
+    $(esc(:@ECinit)) # TODO replace with @tryECinit once the mo classes are properly handled
     MolproInterface.set_options_from_xml!($(esc(:EC)), mol_node)
     if haskey($(esc(:MI)), "ORBITALS")
       orbs = MolproInterface.import_orbitals($(esc(:EC)), $(esc(:MI))["ORBITALS"])
       if !isempty(orbs)
-        save!($(esc(:EC)), $(esc(:EC)).options.wf.orb, orbs)
+        dump_orbitals($(esc(:EC)), SpinMatrix(orbs))
         println("Orbitals imported from Molpro: ", size(orbs, 2), " orbitals.")
       end
     end
@@ -878,6 +1340,7 @@ macro molpro_output(ecvariables, kwargs...)
   end
 end
 
+
 # precompile if not in development mode
 if !devel()
   @setup_workload begin
diff --git a/src/cc/cc.jl b/src/cc/cc.jl
index e2d80409..73880cf6 100644
--- a/src/cc/cc.jl
+++ b/src/cc/cc.jl
@@ -75,6 +75,7 @@ using ..ElemCo.CCTools
 export calc_MP2, calc_UMP2, calc_UMP2_energy 
 export calc_cc, calc_pertT
 export calc_lm_cc, calc_1RDM
+export calc_ccsd_vector_times_Jacobian, calc_intermediates4Jacobian
 
 include("cc_triples.jl")
 
@@ -1082,15 +1083,15 @@ end
 
   If `scalepp`: `D[ppij]` elements are scaled by 0.5 (for triangular summation).
 """
-function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
+function calc_D2(EC::ECInfo, T1, T2, scalepp=false; Rot=zeros(Float64,0,0))
   SP = EC.space
   norb = n_orbs(EC)
   nocc = n_occ_orbs(EC)
   if length(T1) > 0
-    D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+    D2 = Array{eltype(T2)}(undef,norb,norb,nocc,nocc)
     # D2 = zeros(norb,norb,nocc,nocc)
   else
-    D2 = zeros(norb,norb,nocc,nocc)
+    D2 = zeros(eltype(T2), norb,norb,nocc,nocc)
   end
   @mtensor begin
     D2[SP['v'],SP['v'],:,:][a,b,i,j] = T2[a,b,i,j] 
@@ -1103,6 +1104,11 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
       D2[SP['v'],SP['o'],:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1[a,k]
     end
   end
+  if length(Rot) > 0
+    @mtensor D2p[p',q,i,j] := D2[p,q,i,j] * Rot[p',p]
+    @mtensor D2[p',q',i,j] = D2p[p',q,i,j] * Rot[q',q]
+    D2p = nothing
+  end
   if scalepp
     diagindx = [CartesianIndex(i,i) for i in 1:norb]
     D2[diagindx,:,:] *= 0.5
@@ -1189,7 +1195,7 @@ end
   Calculate the coefficient matrix in QV-CCD/DCD residual calculation.
 """
 function calc_E_Coe(eigenvalue_vector, q, threshold=1e-10)
-  coefficient_matrix = zeros(length(eigenvalue_vector), length(eigenvalue_vector))
+  coefficient_matrix = zeros(eltype(eigenvalue_vector),length(eigenvalue_vector), length(eigenvalue_vector))
   for i in eachindex(eigenvalue_vector)
     if eigenvalue_vector[i] < threshold
       println("WARNING: SMALL EIGENVALUE DETECTED IN calc_E_Coe() ", eigenvalue_vector[i])
@@ -1217,11 +1223,11 @@ function calc_E_Coe(eigenvalue_vector, q, threshold=1e-10)
 end
 
 """
-    calc_R_from_U_F(e, X, F, q)
+    calc_R_from_U_F(e::Vector, X::Matrix, F::Matrix, q::Float64)
 
   Calculate intermediate R with F and eigenvalue e, eigenvectors X of corresponding U in QV-CCD/DCD.
 """
-function calc_R_from_U_F(e, X, F, q)
+function calc_R_from_U_F(e::Vector, X::Matrix, F::Matrix, q::Float64)
   E = calc_E_Coe(e, q)
   R = X' * F * X
   z = diag(R)
@@ -1233,15 +1239,320 @@ function calc_R_from_U_F(e, X, F, q)
 end
 
 """
-    calc_qvcc_resid(EC::ECInfo, T1, T2; dc=false)
+    calc_qT_dc(AU1::Matrix, BU1::Matrix, Y1::Array, T2, T2t)
+
+  Calculate QV-DCD closed-shell transformed amplitudes qT.
+"""
+function calc_qT_dc(AU1::Matrix, BU1::Matrix, Y1::Array, T2, T2t)
+  @mtensor qTAB[a,b,i,j] := AU1[a,c] * T2[c,b,i,j] + BU1[k,i] * T2[a,b,k,j]
+  @mtensor temp_perm[a,b,i,j] :=  qTAB[b,a,j,i]
+  qTAB .= 0.5 .* (qTAB .+ temp_perm)
+  @mtensor qTD[a,b,i,j]:= - Y1[c,k,a,i] * T2t[c,b,k,j] 
+  @mtensor temp_perm[a,b,i,j] =  qTD[b,a,j,i] 
+  qTD .= 0.5 .* (qTD .+ temp_perm)
+  @mtensor temp_perm[a,b,i,j] =  qTD[b,a,i,j]
+  qTD .= 2.0/3.0 .* qTD .+ 1.0/3.0 .* temp_perm
+  qT = qTAB .+ qTD
+  qTAB = nothing
+  qTD = nothing
+  temp_perm = nothing
+  return qT
+end
+
+"""
+    calc_qT_cc(AU1::Matrix, BU1::Matrix, CU1::Array, Y1::Array, W1::Array, T2, T2t)
+
+  Calculate QV-DCD closed-shell transformed amplitudes qT.
+"""
+function calc_qT_cc(AU1::Matrix, BU1::Matrix, CU1::Array, Y1::Array, W1::Array, T2, T2t)
+  @mtensor qT[a,b,i,j] := AU1[a,c] * T2[c,b,i,j] + BU1[k,i] * T2[a,b,k,j] - 0.5 * CU1[i,j,k,l] * T2[a,b,k,l] -
+                        0.25 * (Y1[c,k,a,i] * T2t[c,b,k,j] + W1[c,k,a,i] * T2[b,c,k,j] + 2.0 * W1[c,k,a,j] * T2[c,b,i,k])
+  @mtensor temp_perm[a,b,i,j] :=  qT[b,a,j,i]
+  qT .= qT .+ temp_perm
+  temp_perm = nothing
+  return qT
+end
+
+"""
+    calc_oqv_gradient(EC::ECInfo, q1T, q2T, R)
+
+  Calculate the gradient for orbital optimization in OQV-CCD/DCD.
+  `q1T` and `q2T` are the transformed amplitudes.
+  `R` is the rotation matrix.
+  Return the gradient as a matrix.
+"""
+function calc_oqv_gradient(EC::ECInfo, q1T, q2T, R)
+  SP = EC.space
+  @mtensor q1Tt[a,b,i,j] :=  2.0 * q1T[a,b,i,j] - q1T[a,b,j,i]
+  @mtensor q2Tt[a,b,i,j] :=  2.0 * q2T[a,b,i,j] - q2T[a,b,j,i]
+  dfock = load2idx(EC,"f_mm") #this has alternative
+  @mtensor Tij[i,j] := q1Tt[a,b,i,k] * q1T[a,b,j,k]
+  @mtensor Tab[a,b] := q1Tt[a,c,i,j] * q1T[b,c,i,j]
+  R1 = dfock[SP['v'],SP['o']]
+  dfock = nothing
+
+  @mtensor grad[a,i] := R1[a,i] - Tij[i,j]*R1[a,j] - Tab[a,b]*R1[b,i]
+
+  mmmo = load4idx(EC,"d_mmmo")
+  Rpa = R[:,SP['v']]
+  @mtensor grad[a,i] += Tab[d,c] * Rpa[p',d] * Rpa[r',c] * (2.0 * mmmo[p',q',r',i] - mmmo[p',r',q',i]) *  Rpa[q',a]
+  @mtensor grad[a,i] -= q1T[b,d,k,l] * Rpa[r',d] * Rpa[q',b] * mmmo[p',q',r',i]  * Rpa[p',c]* q1Tt[a,c,k,l]
+  @mtensor grad[a,i] -= (1.5 * q1T[b,d,k,i] * q1T[c,d,k,j] + 0.5 * q1Tt[b,d,i,k] * q1Tt[c,d,j,k]) * Rpa[p',b] * Rpa[r',c] * mmmo[p',q',r',j] * Rpa[q',a]
+  # @mtensor grad[a,i] -= (1.5 * q1Tt[b,d,k,i] * q1Tt[c,d,k,j] + 0.5 * q1Tt[b,d,i,k] * q1Tt[c,d,j,k]) * Rpa[p',b] * Rpa[r',c] * mmmo[p',q',r',j] * Rpa[q',a]
+  @mtensor grad[a,i] += (q1Tt[b,d,i,k] * q1Tt[c,d,j,k]+  q2Tt[b,c,i,j]) * Rpa[p',b] * Rpa[q',c] * mmmo[p',q',r',j] * Rpa[r',a]
+  mmmo = nothing
+
+  oovo = load4idx(EC,"d_oovo")
+  @mtensor grad[a,i] -=  q2Tt[a,b,j,k] * oovo[k,i,b,j]
+  @mtensor grad[a,i] -= Tij[k,l]* 2.0 *oovo[i,l,a,k] - Tij[k,l]* oovo[l,i,a,k]
+  @mtensor grad[a,i] += q1T[c,d,i,k] * q1Tt[c,d,j,l] * oovo[j,l,a,k]
+  @mtensor grad[a,i] += 0.5 * oovo[i,k,b,j] * q1Tt[b,c,k,l] * q1Tt[a,c,j,l] + 1.5 * oovo[i,k,b,j] * q1T[b,c,l,k] * q1T[a,c,l,j] 
+  # @mtensor grad[a,i] += 0.5 * oovo[i,k,b,j] * q1Tt[b,c,k,l] * q1Tt[a,c,j,l] + 1.5 * oovo[i,k,b,j] * q1Tt[b,c,l,k] * q1Tt[a,c,l,j] 
+  @mtensor grad[a,i] -=  q1Tt[b,c,k,l] * oovo[k,i,b,j] * q1Tt[a,c,j,l] 
+
+  return grad
+end
+
+"""
+    calc_qG_dc(EC::ECInfo, qV, T2, T2t, qVD, Ae, AX, Be, BX, Ye, YX, AU1, BU1, Y1, q)
+
+  Calculate QV-DCD closed-shell residuals qG.
+  `qV` and `qVD` are the specially defined integrals in QV-DCD.
+  `T2` and `T2t` are the transformed doubles amplitudes.
+  `Ae`, `AX`, `Be`, `BX`, `Ye`, `YX` are the eigenvalues and eigenvectors of the corresponding U in QV-DCD.
+  `AU1`, `BU1`, `Y1` are the AU^(-q/2), BU^(-q/2) and Y^(-q/2)matrices.
+  Return qG as a matrix.
+"""
+function calc_qG_dc(EC::ECInfo, qV, T2, T2t, qVD, Ae, AX, Be, BX, Ye, YX, AU1, BU1, Y1, q)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  @mtensor qAF[c,a] := qV[a,b,i,j] * T2[c,b,i,j]
+  @mtensor qBF[i,k] := qV[a,b,i,j] * T2[a,b,k,j]
+  qAR = calc_R_from_U_F(Ae, AX, qAF, q)
+  qBR = calc_R_from_U_F(Be, BX, qBF, q)
+  @mtensor qDF[a,i,c,k] := qVD[a,b,i,j] * T2t[c,b,k,j]
+  qDF = reshape(qDF, nvirt*nocc, nvirt*nocc)
+  qDR = calc_R_from_U_F(Ye, YX, qDF, q)
+  qDF = nothing
+  qDR = reshape(qDR, nvirt, nocc, nvirt, nocc)
+  @mtensor begin 
+    qG[a,b,i,j] := (qAR[a,c] + qAR[c,a]) * T2t[c,b,i,j] 
+    qG[a,b,i,j] += qV[c,b,i,j] * AU1[c,a] 
+    qG[a,b,i,j] += (qBR[k,i] + qBR[i,k]) * T2t[a,b,k,j]
+    qG[a,b,i,j] += qV[a,b,k,j] * BU1[i,k]
+
+    qG[a,b,i,j] -= (qDR[a,i,c,k] + qDR[c,k,a,i]) * T2t[c,b,k,j] * 2.0
+    qG[a,b,i,j] += (qDR[b,i,c,k] + qDR[c,k,b,i]) * T2t[c,a,k,j]
+    qG[a,b,i,j] -= qVD[c,b,k,j] * Y1[a,i,c,k] * 2.0
+    qG[a,b,i,j] += qVD[c,a,k,j] * Y1[b,i,c,k] #qVD[c,b,k,i] * Y1[a,j,c,k] 
+  end
+  qDR = nothing
+  qG .= 0.5 .* (qG .+ permutedims(qG, (2,1,4,3)))
+  return qG
+end
+
+"""
+    calc_qG_cc(EC::ECInfo, qV, T2, T2t, Ae, AX, Be, BX, Ce, CX, Ye, YX, We, WX, AU1, BU1, CU1, Y1, W1, q)
+
+  Calculate QV-DCD closed-shell residuals qG for CC.
+  `qV` is the specially defined integrals in QV-CCD.
+  `T2` and `T2t` are the transformed doubles amplitudes.
+  `Ae`, `AX`, `Be`, `BX`, `Ce`, `CX`, `Ye`, `YX`, `We`, `WX` are the eigenvalues and eigenvectors of the corresponding U in QV-CCD.
+  `AU1`, `BU1`, `CU1`, `Y1`, `W1` are the AU^(-q/2), BU^(-q/2), CU^(-q/2), Y^(-q/2) and W^(-q/2) matrices.
+  Return qG as a matrix.
+"""
+function calc_qG_cc(EC::ECInfo, qV, T2, T2t, Ae, AX, Be, BX, Ce, CX, Ye, YX, We, WX, AU1, BU1, CU1, Y1, W1, q)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  @mtensor qAF[c,a] := qV[a,b,i,j] * T2[c,b,i,j]
+  @mtensor qBF[i,k] := qV[a,b,i,j] * T2[a,b,k,j]
+  qAR = calc_R_from_U_F(Ae, AX, qAF, q)
+  qBR = calc_R_from_U_F(Be, BX, qBF, q)
+  qAF = nothing
+  qBF = nothing
+  @mtensor qCF[i,j,k,l] := qV[a,b,k,l] * T2[a,b,i,j]
+  @mtensor q1DF[a,i,c,k] := qV[a,b,i,j] * 0.5 * T2t[c,b,k,j]
+  @mtensor q2DF[a,i,c,k] := 0.5*qV[a,b,i,j] * T2[b,c,k,j] + qV[a,b,j,i] * T2[c,b,j,k]
+
+  qCF = reshape(qCF, nocc^2, nocc^2)
+  q1DF = reshape(q1DF, nvirt*nocc, nvirt*nocc)
+  q2DF = reshape(q2DF, nvirt*nocc, nvirt*nocc)
+
+  qCR = calc_R_from_U_F(Ce, CX, qCF, q)
+  q1DR = calc_R_from_U_F(Ye, YX, q1DF, q)
+  q2DR = calc_R_from_U_F(We, WX, q2DF, q)
+
+  qCF =  nothing
+  q1DF = nothing
+  q2DF = nothing
+
+  qCR = reshape(qCR, nocc, nocc, nocc, nocc)
+  q1DR = reshape(q1DR, nvirt, nocc, nvirt, nocc)
+  q2DR = reshape(q2DR, nvirt, nocc, nvirt, nocc)
+  @mtensor begin 
+    qG[a,b,i,j] := 2.0 * (qAR[a,c] + qAR[c,a]) * T2t[c,b,i,j] 
+    qG[a,b,i,j] += 2.0 * qV[c,b,i,j] * AU1[c,a] 
+    qG[a,b,i,j] += 2.0 * (qBR[k,i] + qBR[i,k]) * T2t[a,b,k,j]
+    qG[a,b,i,j] += 2.0 * qV[a,b,k,j] * BU1[i,k]
+
+    qG[a,b,i,j] -= (qCR[k,l,i,j] + qCR[i,j,k,l]) * T2[a,b,k,l]
+    qG[a,b,i,j] -= qV[a,b,k,l] * CU1[k,l,i,j]
+    
+    qG[a,b,i,j] -= 2.0 * (q1DR[a,i,c,k] + q1DR[c,k,a,i]) * T2t[c,b,k,j]
+    qG[a,b,i,j] += (q1DR[b,i,c,k] + q1DR[c,k,b,i]) * T2t[c,a,k,j]
+    qG[a,b,i,j] -= (q2DR[b,i,c,k] + q2DR[c,k,b,i]) * T2[a,c,k,j]
+
+    qG[a,b,i,j] -= qV[c,b,k,j] * Y1[a,i,c,k]
+    qG[a,b,i,j] += 0.5 *  qV[c,a,k,j] * Y1[b,i,c,k] # qV[c,b,k,i] * Y1[a,j,c,k]
+    qG[a,b,i,j] -= 0.5 * qV[c,a,k,j] * W1[b,i,c,k]
+    qG[a,b,i,j] -= qV[c,b,i,k] * W1[a,j,c,k]
+  end
+  
+  qCR = nothing
+  q1DR = nothing
+  q2DR = nothing
+
+  qG .= 0.5 .* (qG .+ permutedims(qG, (2,1,4,3)))
+  return qG
+end
+
+"""
+    rotate_ints_o(EC::ECInfo, R::Matrix)
+
+  Calculate into (integral -- 1 occupied) mmmo integral from the original molecular orbitals.
+  Return as a tensor `into[p',q',r',i]` where `p'`, `q'`, `r'` are original molecular orbitals and `i` is the occupied orbital.
+"""
+function rotate_ints_o(EC::ECInfo, R::Matrix)
+  SP = EC.space
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
+  int2 = EC.fd.int2
+  int_o = zeros(norb,norb,norb,nocc)
+  for s = 1:norb
+    rs = strict_uppertriangular_range(s)
+    rrange = 1:s-1
+    ss = uppertriangular_index(s, s)
+    v!int_o = @mview int_o[:,:,rrange,:]
+    v!int2_rs = @mview int2[:,:,rs]
+    v!int_os = @mview int_o[:,:,s,:]
+    v!int2_ss = @mview int2[:,:,ss]
+    Rso = R[s,SP['o']]
+    Rro = R[rrange,SP['o']]
+    if length(rs) > 0
+      @mtensor v!int_o[p',q',r',i] += v!int2_rs[p',q',r'] * Rso[i]
+      @mtensor v!int_os[p',q',i] += v!int2_rs[q',p',r'] * Rro[r',i]
+    end
+    @mtensor v!int_os[p',q',i] += v!int2_ss[p',q'] * Rso[i]
+  end
+  return int_o
+end
+
+"""
+    calc_rotated_fock(EC::ECInfo, into, R::Matrix)
+
+  Calculate the Fock matrix in the rotated orbital basis with the original 
+  `into` is the mmmo integral.
+  `R` is the rotation matrix.
+  Return the Fock matrix.
+"""
+function calc_rotated_fock(EC::ECInfo, into, R::Matrix)
+  SP = EC.space
+  @mtensor fock[p,q] := integ1(EC.fd,:α)[p',q'] * R[p',p] * R[q',q] 
+  @mtensor fock[p,q] += 2.0* into[p', q',r',i] * R[:,SP['o']][q',i] * R[p',p]  * R[r',q]
+  @mtensor fock[p,q] -= into[p',q',r',i] * R[:,SP['o']][r',i] * R[p',p] * R[q',q] 
+  return fock
+end
+
+"""
+    rotate_ints(EC::ECInfo, R::Matrix)
+
+  Update the fock matrix with rotated integrals.
+  Rotate the orginal integrals ith the rotation matrix `R`. This function calculates various integrals and saves them in the ECInfo object (disk).
+"""
+function rotate_ints(EC::ECInfo, R::Matrix)
+  SP = EC.space
+
+  into = rotate_ints_o(EC, R)
+
+  fock = calc_rotated_fock(EC, into, R)
+  save!(EC, "f_mm", fock)
+  save!(EC, "df_mm", fock)
+  save!(EC, "f_MM", fock)
+  eps = diag(fock)
+  save!(EC, "e_m", eps)
+  save!(EC, "e_M", eps)
+  Rpi = R[:,SP['o']]
+  Rpa = R[:,SP['v']]
+
+  @mtensor intoovo[i,j,a,k] := into[p',q',r',k] * Rpi[p',i] *Rpi[q',j]  * Rpa[r',a] 
+  save!(EC,"d_oovo", intoovo)
+  intoovo = nothing
+
+  save!(EC, "d_mmmo", into)
+
+  @assert headvar(EC.fd, "ST", Int) == 0
+  @mtensor intvvoo[a,b,i,j] := into[p',q',r',j] * Rpi[r',i] * Rpa[p',a] * Rpa[q',b]  
+  save!(EC,"d_vvoo", intvvoo)
+  save!(EC,"d_voov", permutedims(intvvoo, (1,4,3,2)))
+  save!(EC,"d_oovv", permutedims(intvvoo, (3,4,1,2)))
+  intvvoo = nothing
+
+  @mtensor intoooo[i,j,k,l] := into[p',q',r',l] * Rpi[p',i] *Rpi[q',j]  * Rpi[r',k]
+  save!(EC,"d_oooo", intoooo)
+  intoooo = nothing
+
+  @mtensor intvovo[a,i,b,j] := into[p',q',r',j] * Rpi[q',i] * Rpa[p',a]  * Rpa[r',b]
+  save!(EC,"d_vovo", intvovo)
+  intvovo = nothing
+
+  into = nothing
+end
+
+"""
+    rotation_matrix(EC::ECInfo, T1)
+  
+  Make the integrals rotation matrix with T1.
+"""
+function rotation_matrix(EC::ECInfo, T1)
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  SP = EC.space
+  Rpq = zeros(norb, norb)
+  for a in 1:nvirt
+    for i in 1:nocc
+      Rpq[SP['v'][a],SP['o'][i]] = T1[a,i]
+      Rpq[SP['o'][i],SP['v'][a]] = -T1[a,i]
+    end
+  end
+  Rpq = exp(Rpq)
+  return Rpq
+end
+
+
+"""
+    calc_qvcc_resid(EC::ECInfo, T1, T2; dc=false, orbopt=false)
 
   Calculate QV-CCD or QV-DCD closed-shell residual.
 """
-function calc_qvcc_resid(EC::ECInfo, it::Int, T1, T2; dc=false)
+function calc_qvcc_resid(EC::ECInfo, it::Int, T1, T2; dc=false, orbopt=false)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
-  I_ab = Matrix{Float64}(I,nvirt,nvirt)
-  I_ij = Matrix{Float64}(I,nocc,nocc)
+  I_ab = Matrix{eltype(T2)}(I,nvirt,nvirt)
+  I_ij = Matrix{eltype(T2)}(I,nocc,nocc)
+  norb = n_orbs(EC)
+  SP = EC.space
+  Rpq = zeros(0,0)
+
+  # orbital optimization -- integral tranformation
+  if orbopt
+    Rpq = rotation_matrix(EC, T1)
+    rotate_ints(EC, Rpq)
+  else
+    EC.options.cc.calc_d_vvoo = true
+    pseudo_dressed_ints(EC)
+  end
+
   @mtensor begin
     AU[b,a] := I_ab[b,a] + 2.0 * T2[a,c,i,j] * T2[b,c,i,j] - T2[a,c,i,j] * T2[c,b,i,j]
     BU[i,j] := I_ij[i,j] +  2.0 * T2[a,b,i,k] * T2[a,b,j,k] - T2[a,b,i,k] * T2[a,b,k,j]
@@ -1250,12 +1561,6 @@ function calc_qvcc_resid(EC::ECInfo, it::Int, T1, T2; dc=false)
     W[a,i,b,j] := I_ab[a,b] * I_ij[i,j] + T2[c,a,i,k] * T2[c,b,j,k]
   end
 
-  AU .= 0.5 .* (AU .+ AU')
-  BU .= 0.5 .* (BU .+ BU')
-  CU .= 0.5 .* (CU .+ permutedims(CU, (3,4,1,2)))
-  Y .= 0.5 .* (Y .+ permutedims(Y, (3,4,1,2)))
-  W .= 0.5 .* (W .+ permutedims(W, (3,4,1,2)))
- 
   # a function that can calculate the eigenvectors & eigenvalues of a matrix
   # CU[i,j,k,l] -> CU[ij,kl], Y[a,i,b,j] -> Y[ai,bj], W[a,i,b,j] -> W[ai,bj]
   # corresponding to \pre{_C}U^{ij}_{kl}, Y^{aj}_{bi}, W^{aj}_{bi}
@@ -1264,83 +1569,80 @@ function calc_qvcc_resid(EC::ECInfo, it::Int, T1, T2; dc=false)
   Ce, CX = eigen(Hermitian(reshape(CU, nocc^2, nocc^2)))
   Ye, YX = eigen(Hermitian(reshape(Y, nvirt*nocc, nvirt*nocc)))
   We, WX = eigen(Hermitian(reshape(W, nvirt*nocc, nvirt*nocc)))
-  G2 = zeros(nvirt, nvirt, nocc, nocc)
+  CU = nothing
+  Y = nothing
+  W = nothing
+
+  @mtensor T2t[a,b,i,j] :=  2.0 * T2[a,b,i,j] - T2[a,b,j,i]
+
+  AU1 = AX * Diagonal(Ae .^ (-0.5)) * AX' # AU1 = AU ^ (-1/2)
+  BU1 = BX * Diagonal(Be .^ (-0.5)) * BX' # BU1 = BU ^ (-1/2)
+  Y1 = reshape(YX * Diagonal(Ye .^ (-0.5)) * YX', nvirt, nocc, nvirt, nocc) # Y1 = reshape(Y ^ (-1/2), nvirt, nocc, nvirt, nocc)
+  AU2 = AX * Diagonal(Ae .^ (-1)) * AX' # AU1 = AU ^ (-1)
+  BU2 = BX * Diagonal(Be .^ (-1)) * BX' # BU1 = BU ^ (-1)
+  Y2 = reshape(YX * Diagonal(Ye .^ (-1)) * YX', nvirt, nocc, nvirt, nocc) # Y1 = reshape(Y ^ (-1)
+  if !dc
+    CU1 = reshape(CX * Diagonal(Ce .^ (-0.5)) * CX', nocc, nocc, nocc, nocc) # CU1 = CU ^ (-1/2)
+    W1 = reshape(WX * Diagonal(We .^ (-0.5)) * WX', nvirt, nocc, nvirt, nocc) # W1 = reshape(W ^ (-1/2), nvirt, nocc, nvirt, nocc)
+    CU2 = reshape(CX * Diagonal(Ce .^ (-1)) * CX', nocc, nocc, nocc, nocc) # CU1 = CU ^ (-1)
+    W2 = reshape(WX * Diagonal(We .^ (-1)) * WX', nvirt, nocc, nvirt, nocc) # W1 = reshape(W ^ (-1), nvirt, nocc, nvirt, nocc)
+  end
+  # calculate the transformed amplitudes
+  if dc
+    q1T = calc_qT_dc(AU1, BU1, Y1, T2, T2t)
+    q2T = calc_qT_dc(AU2, BU2, Y2, T2, T2t)
+  else
+    q1T = calc_qT_cc(AU1, BU1, CU1, Y1, W1, T2, T2t)
+    q2T = calc_qT_cc(AU2, BU2, CU2, Y2, W2, T2, T2t)
+  end
+
+  # orbital optimization -- gradients calculation
+  if orbopt
+    G1 = calc_oqv_gradient(EC, q1T, q2T, Rpq)
+  else
+    G1 = T1
+  end
+
+  #load the integrals
+  T1_0 = zeros(eltype(T1),0,0)
+  # q2VD = ints2(EC, "vvoo")
+  q2VD = load4idx(EC,"d_vvoo")
+  q1VD = calc_cc_resid(EC, T1_0, q1T; dc, Rot=Rpq, linearized=true)[2]
+
+  q1VD .-= q2VD
+  @mtensor temp_perm[a,b,i,j] := q1VD[b,a,i,j]
+  q1V = 2.0 * q1VD .- temp_perm
+  @mtensor temp_perm[a,b,i,j] = q2VD[b,a,i,j]
+  q2V = 2.0 * q2VD .- temp_perm
+
   E_qvccd = 0.0
-  for q in [1.0, 2.0]
-    AU1 = AX * Diagonal(Ae .^ (-q/2)) * AX' # AU1 = AU ^ (-q/2)
-    BU1 = BX * Diagonal(Be .^ (-q/2)) * BX' # BU1 = BU ^ (-q/2)
-    CU1 = reshape(CX * Diagonal(Ce .^ (-q/2)) * CX', nocc, nocc, nocc, nocc) # CU1 = CU ^ (-q/2)
-    Y1 = reshape(YX * Diagonal(Ye .^ (-q/2)) * YX', nvirt, nocc, nvirt, nocc) # Y1 = reshape(Y ^ (-q/2), nvirt, nocc, nvirt, nocc)
-    W1 = reshape(WX * Diagonal(We .^ (-q/2)) * WX', nvirt, nocc, nvirt, nocc) # W1 = reshape(W ^ (-q/2), nvirt, nocc, nvirt, nocc)
+  #calculate the energy
+  E_qvccd += sum(q1V .* q1T)
+  E_qvccd += sum(q2V .* q2T) * 2.0
 
-    @mtensor begin
-      YWT[a,b,i,j] := Y1[c,k,a,i]* (T2[c,b,k,j] - 0.5 * T2[b,c,k,j]) + 
-                    0.5*W1[c,k,a,i] * T2[b,c,k,j] + W1[c,k,a,j] * T2[c,b,i,k]
-      qT[a,b,i,j] := AU1[a,c] * T2[c,b,i,j] + AU1[b,c] * T2[a,c,i,j] + BU1[k,i] * T2[a,b,k,j] + BU1[k,j] * T2[a,b,i,k] - 
-                    CU1[i,j,k,l] * T2[a,b,k,l] - 0.5* YWT[a,b,i,j] - 0.5 * YWT[b,a,j,i]
-    end
-    if q == 1.0
-      T1_0 = zeros(0,0)
-      R1, qV = calc_cc_resid(EC, T1_0, qT; linearized=true) 
-      qV .-= ints2(EC, "vvoo")
-    else
-      qV = ints2(EC, "vvoo")
-    end
-    qV .= 2.0 * qV .- permutedims(qV, (2,1,3,4))
-    E_qvccd += sum(qV .* qT) * q
+  # calculate the residual
+  G2 = zeros(eltype(T2),nvirt, nvirt, nocc, nocc)
+  if dc
+    q1G = calc_qG_dc(EC, q1V, T2, T2t, q1VD, Ae, AX, Be, BX, Ye, YX, AU1, BU1, Y1, 1.0)
+    q2G = calc_qG_dc(EC, q2V, T2, T2t, q2VD, Ae, AX, Be, BX, Ye, YX, AU2, BU2, Y2, 2.0)
+  else
+    q1G = calc_qG_cc(EC, q1V, T2, T2t, Ae, AX, Be, BX, Ce, CX, Ye, YX, We, WX, AU1, BU1, CU1, Y1, W1, 1.0)
+    q2G = calc_qG_cc(EC, q2V, T2, T2t, Ae, AX, Be, BX, Ce, CX, Ye, YX, We, WX, AU2, BU2, CU2, Y2, W2, 2.0)
+  end
 
-    @mtensor begin
-      qAF[c,a] := qV[a,b,i,j] * T2[c,b,i,j]
-      qBF[i,k] := qV[a,b,i,j] * T2[a,b,k,j]
-      qCF[i,j,k,l] := qV[a,b,k,l] * T2[a,b,i,j]
-      q1DF[a,i,c,k] := qV[a,b,i,j] * (T2[c,b,k,j] - 0.5*T2[b,c,k,j])
-      q2DF[a,i,c,k] := 0.5*qV[a,b,i,j] * T2[b,c,k,j] + qV[a,b,j,i] * T2[c,b,j,k]
-    end
-
-    qCF = reshape(qCF, nocc^2, nocc^2)
-    q1DF = reshape(q1DF, nvirt*nocc, nvirt*nocc)
-    q2DF = reshape(q2DF, nvirt*nocc, nvirt*nocc)
-
-    qAR = calc_R_from_U_F(Ae, AX, qAF, q)
-    qBR = calc_R_from_U_F(Be, BX, qBF, q)
-    qCR = calc_R_from_U_F(Ce, CX, qCF, q)
-    q1DR = calc_R_from_U_F(Ye, YX, q1DF, q)
-    q2DR = calc_R_from_U_F(We, WX, q2DF, q)
-
-    qAR .= 0.5 .* (qAR .+ qAR')
-    qBR .= 0.5 .* (qBR .+ qBR')
-    qCR .= 0.5 .* (qCR .+ qCR')
-    q1DR .= 0.5 .* (q1DR .+ q1DR')
-    q2DR .= 0.5 .* (q2DR .+ q2DR')
-
-    qCR = reshape(qCR, nocc, nocc, nocc, nocc)
-    q1DR = reshape(q1DR, nvirt, nocc, nvirt, nocc)
-    q2DR = reshape(q2DR, nvirt, nocc, nvirt, nocc)
-
-    @mtensor qG[a,b,i,j] := 2.0 * qAR[d,a] * (2.0*T2[d,b,i,j] - T2[b,d,i,j]) + qV[c,b,i,j] * AU1[c,a] + 
-                              2.0 * qBR[l,i] * (2.0*T2[a,b,l,j] - T2[b,a,l,j]) + qV[a,b,k,j] * BU1[i,k] +
-                              (-0.5) * (2.0 * qCR[m,n,i,j] * T2[a,b,m,n] + qV[a,b,k,l] * CU1[k,l,i,j]) +
-                              (-0.5) * (q1DR[a,i,c,k] * (8.0 * T2[c,b,k,j] - 4.0 * T2[b,c,k,j]) 
-                              - q1DR[b,i,c,k]* (4.0 * T2[c,a,k,j] - 2.0 * T2[a,c,k,j])
-                              + 2.0 * q2DR[b,i,c,k] * T2[a,c,k,j] 
-                              + qV[c,b,k,j] * Y1[a,i,c,k] 
-                              - 0.5 * qV[c,a,k,j] * Y1[b,i,c,k]
-                              + 0.5 * qV[c,a,k,j] * W1[b,i,c,k] 
-                              + qV[c,b,i,k] * W1[a,j,c,k])
-    qG .+= permutedims(qG, (2,1,4,3))
-    G2 += qG
-  end
-  G2 .= G2 .* 2.0/3.0 .+ permutedims(G2, (2,1,3,4)) .* 1.0/3.0
-  return (T1,G2), E_qvccd
+  G2 .= q1G .+ q2G
+  @mtensor temp_perm[a,b,i,j] = G2[b,a,i,j]
+  G2 .= G2 .* 2.0/3.0 .+ temp_perm .* 1.0/3.0
+  temp_perm = nothing
+  return (G1,G2), E_qvccd
 end
 
-
 """
-    calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false, linearized=false)
+    calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false, linearized=false, qv=false, R=zeros(Float64,0,0))
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false, linearized=false)
+function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false, linearized=false, Rot=zeros(Float64,0,0))
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1350,7 +1652,9 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false,
     calc_dressed_ints(EC, T1)
     t1 = print_time(EC,t1,"dressing",2)
   else
-    pseudo_dressed_ints(EC)
+    if length(Rot) == 0
+      pseudo_dressed_ints(EC)
+    end
   end
   @mtensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
   dfock = load2idx(EC,"df_mm")
@@ -1379,15 +1683,19 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false,
 
   # <ab|ij>
   if EC.options.cc.use_kext
-    R2 = zeros(nvirt,nvirt,nocc,nocc)
+    R2 = zeros(eltype(T2), nvirt,nvirt,nocc,nocc)
   else
     if !EC.options.cc.calc_d_vvoo
       error("for not use_kext calc_d_vvoo has to be True")
     end
-    R2 = load4idx(EC,"d_vvoo")
+    R2 = eltype(T2).(load4idx(EC,"d_vvoo"))
   end
   t1 = print_time(EC,t1,"<ab|ij>",2)
-  klcd = ints2(EC,"oovv")
+  if length(Rot) == 0
+    klcd = ints2(EC,"oovv")
+  else
+    klcd = load4idx(EC,"d_oovv")
+  end
   t1 = print_time(EC,t1,"<kl|cd>",2)
   int2 = load4idx(EC,"d_oooo")
   if !dc && !linearized
@@ -1400,12 +1708,15 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false,
   if EC.options.cc.use_kext
     int2 = integ2_ss(EC.fd)
     # last two indices of integrals are stored as upper triangular 
-    tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
-    D2 = calc_D2(EC, T1, T2, true)[tripp,:,:]
+    tripp = uppertriangular_cut(norb)
+    D2 = calc_D2(EC, T1, T2, true; Rot)[tripp,:,:]
     # <pq|rs> D^ij_rs
     @mtensor rK2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
+    if length(Rot) > 0 
+      @mtensor rK2pq[p,r,i,j] = rK2pq[p',r',i,j] * Rot[p', p] * Rot[r', r] # Rotation
+    end
     D2 = nothing
-    # symmetrize R
+    # symmetrize K2
     @mtensor K2pq[p,r,i,j] := rK2pq[p,r,i,j] + rK2pq[r,p,j,i]
     rK2pq = nothing
     R2 += K2pq[SP['v'],SP['v'],:,:]
@@ -1600,7 +1911,7 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa
   #ladder terms
   if EC.options.cc.use_kext
     # last two indices of integrals (apart from αβ) are stored as upper triangular 
-    tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+    tripp = uppertriangular_cut(norb)
     if EC.fd.uhf
       # αα
       int2a = integ2_ss(EC.fd, :α)
@@ -1778,11 +2089,13 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa
       @mtensor begin
         x_adil[a,d,i,l] += oOvV[l,K,d,C] * T2ab[a,C,i,K]
         R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
-        rR2a[a,b,i,j] := x_adil[a,d,i,l] *  T2a[b,d,j,l]
-        R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
       end
-      x_adil, rR2a = nothing, nothing
-      t1 = print_time(EC,t1,"``R_{ab}^{ij} += x_{al}^{id} T_{db}^{lj}``",2)
+    end
+    @mtensor rR2a[a,b,i,j] := x_adil[a,d,i,l] *  T2a[b,d,j,l]
+    @mtensor R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
+    x_adil, rR2a = nothing, nothing
+    t1 = print_time(EC,t1,"``R_{ab}^{ij} += x_{al}^{id} T_{db}^{lj}``",2)
+    if n_occb_orbs(EC) > 0
       @mtensor begin
         x_ADIL[A,D,I,L] += oOvV[k,L,c,D] * T2ab[c,A,k,I]
         rR2b[A,B,I,J] := x_ADIL[A,D,I,L] * T2b[B,D,J,L]
@@ -2456,20 +2769,37 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   if highest_full_exc > 3
     error("only implemented upto triples")
   end
+  orbopt = has_prefix(method, "O")
   if is_unrestricted(method) || has_prefix(method, "R")
-    if method.exclevel[1] == :full
-      T1a = read_starting_guess4amplitudes(EC, Val(1), :α)
-      T1b = read_starting_guess4amplitudes(EC, Val(1), :β)
+    # Try to restart from dump file first
+    T1a_start, T1b_start, T2a_start, T2b_start, T2ab_start, from_dump = try_fetch_unrestricted_starting_amplitudes(EC)
+    if from_dump
+      println("Restarting from amplitudes in dump file $(EC.options.wf.dump)")
+      T1a = T1a_start
+      T1b = T1b_start
+      T2a = T2a_start
+      T2b = T2b_start
+      T2ab = T2ab_start
     else
+      if method.exclevel[1] == :full
+        T1a = read_starting_guess4amplitudes(EC, Val(1), :α)
+        T1b = read_starting_guess4amplitudes(EC, Val(1), :β)
+      else
+        T1a = zeros(0,0)
+        T1b = zeros(0,0)
+      end
+      if method.exclevel[2] != :full
+        error("No doubles is not implemented")
+      end
+      T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α)
+      T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β)
+      T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β)
+    end
+    # Handle no-singles case
+    if method.exclevel[1] != :full
       T1a = zeros(0,0)
       T1b = zeros(0,0)
     end
-    if method.exclevel[2] != :full
-      error("No doubles is not implemented")
-    end
-    T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α)
-    T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β)
-    T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β)
     # custom functions for dot products in diis
     dots1 = (calc_u_singles_dot, calc_u_singles_dot)
     dots2 = (calc_samespin_doubles_dot, calc_samespin_doubles_dot, calc_ab_doubles_dot)
@@ -2485,15 +2815,27 @@ function calc_cc(EC::ECInfo, method::ECMethod)
                           [1.0, 1.0, 2.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0])
     end
   else
-    if method.exclevel[1] == :full
-      T1 = read_starting_guess4amplitudes(EC, Val(1))
+    # Try to restart from dump file first
+    T1_start, T2_start, from_dump = try_fetch_restricted_starting_amplitudes(EC)
+    if from_dump
+      println("Restarting from amplitudes in dump file $(EC.options.wf.dump)")
+      T1 = T1_start
+      T2 = T2_start
     else
-      T1 = zeros(0,0)
+      if method.exclevel[1] == :full || orbopt
+        T1 = read_starting_guess4amplitudes(EC, Val(1))
+      else
+        T1 = zeros(0,0)
+      end
+      if method.exclevel[2] != :full
+        error("No doubles is not implemented")
+      end
+      T2 = read_starting_guess4amplitudes(EC, Val(2))
     end
-    if method.exclevel[2] != :full
-      error("No doubles is not implemented")
+    # Handle no-singles case
+    if method.exclevel[1] != :full && !orbopt
+      T1 = zeros(0,0)
     end
-    T2 = read_starting_guess4amplitudes(EC, Val(2))
     # custom functions for dot products in diis
     dots1 = (calc_cs_singles_dot,)
     dots2 = (calc_cs_doubles_dot,)
@@ -2522,6 +2864,7 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
   fixref = (has_prefix(method, "FRS") || has_prefix(method, "FRT"))
   restrict = has_prefix(method, "R")
   qv = has_prefix(method, "QV")
+  orbopt = has_prefix(method, "O")
   if is_unrestricted(method) || has_prefix(method, "R")
     @assert (length(Amps1) == 2) && (length(Amps2) == 3) && (length(Amps3) == 4 || length(Amps3) == 0)
   else
@@ -2545,8 +2888,8 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
   println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    if length(Amps3) == 0 && !do_sing && qv
-      Res, E = calc_qvcc_resid(EC, it, Amps...; dc)
+    if qv
+      Res, E = calc_qvcc_resid(EC, it, Amps...; dc, orbopt)
       Eh = OutDict("E"=>E)
     else
       Res = calc_cc_resid(EC, Amps...; dc, tworef, fixref)
@@ -2585,7 +2928,7 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
         clean_cs_triples!(Amps3...)
       end
     end
-    if do_sing
+    if do_sing || orbopt
       NormT1 = calc_singles_norm(Amps1...)
       NormR1 = calc_singles_norm(Res1...)
       update_singles!(EC, Amps1..., Res1...)
@@ -2627,6 +2970,16 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
       break
     end
   end
+  if orbopt && qv
+    Rpq = rotation_matrix(EC, Amps1[1])
+    if EC.options.cc.keepOQVorbitals
+      transform_fcidump!(EC.fd, SpinMatrix(Rpq), SpinMatrix(Rpq))
+    else
+      rotate_ints(EC, Rpq)
+      @mtensor int1_r[p,q] := EC.fd.int1[p',q'] * Rpq[p',p] * Rpq[q',q]
+      save!(EC, "int1_r", int1_r)
+    end
+  end
   if !converged
     println("WARNING: CC iterations did not converge!")
   end
@@ -2637,6 +2990,8 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
     try2save_singles!(EC, Amps1...)
   end
   try2save_doubles!(EC, Amps2...)
+  # Dump to TREXIO file if wf.store is set
+  dump_wavefunction_with_amplitudes!(EC, Amps1, Amps2)
   println()
   if length(Amps3) > 0
     output_norms("T1"=>NormT1, "T2"=>NormT2, "T3"=>NormT3)
@@ -2668,7 +3023,7 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
       println("SVD-DC-CCSDT with SVD-(T)")
     end
   end
-  if EC.options.cc.usedf && system_exists(EC.system)
+  if EC.options.cc.usedf && !isempty(EC.system)
     println("Using density fitting")
     calc_df_integrals(EC)
   else
@@ -3069,7 +3424,7 @@ function calc_triples_decomposition(EC::ECInfo)
 
   Triples_Amplitudes = zeros(nvirt, nocc, nvirt, nocc, nvirt, nocc)
   t3file, T3 = mmap4idx(EC, "T_vvvooo")
-  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
+  trippp = uppertriangular_cut3(nocc)
   for ijk in axes(T3,4)
     i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple
     Triples_Amplitudes[:,i,:,j,:,k] = T3[:,:,:,ijk]
diff --git a/src/cc/cc_lagrange.jl b/src/cc/cc_lagrange.jl
index fb39560b..6807c3c2 100644
--- a/src/cc/cc_lagrange.jl
+++ b/src/cc/cc_lagrange.jl
@@ -1,12 +1,15 @@
 # This file contains the functions for the Lagrange multiplier method for the
 # coupled cluster equations.
 """
-    calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+    calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false, with_rhs=true)
 
 Calculate the vector times the Jacobian for the closed-shell CCSD or DCSD
 equations.
+
+if `with_rhs` is true, the right-hand side of the Lambda equations is also added.
+Return R1, R2
 """
-function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false, with_rhs=true)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -15,7 +18,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
   T1 = load2idx(EC, "T_vo")
   T2 = load4idx(EC, "T_vvoo")
   # Calculate 1RDM intermediates
-  D1, dD1 = calc_1RDM(EC, U1, U2, T1, T2)
+  D1, dD1 = calc_1RDM(EC, U1, U2, T1, T2; jacobian=!with_rhs)
   t1 = print_time(EC, t1, "calculate 1RDM",2)
 
   fock = load2idx(EC,"f_mm")
@@ -23,13 +26,21 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
   fov = fock[SP['o'],SP['v']]
   dfov = dfock[SP['o'],SP['v']]
   if length(U1) > 0
-    @mtensor R1[e,m] := 2.0 * fov[m,e]
+    if with_rhs
+      @mtensor R1[e,m] := 2.0 * fov[m,e]
+    else
+      R1 = zero(U1)
+    end
   else
     R1 = U1
   end
 
   oovv = ints2(EC,"oovv")
-  @mtensor R2[e,f,m,n] := 2.0 * oovv[m,n,e,f] - oovv[n,m,e,f]
+  if with_rhs
+    @mtensor R2[e,f,m,n] := 2.0 * oovv[m,n,e,f] - oovv[n,m,e,f]
+  else
+    R2 = zero(U2)
+  end
   int2 = load4idx(EC, "d_oooo")
   if !dc
     @mtensor int2[m,n,i,j] += oovv[m,n,c,d] * T2[c,d,i,j]
@@ -47,9 +58,9 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
     @mtensor Kxoo[x,m,n] := int2[p,q,x] * dU2[p,q,m,n]
     dU2 = nothing
     Kmmoo = Array{Float64}(undef,norb,norb,nocc,nocc)
-    tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+    tripp = uppertriangular_cut(norb)
     Kmmoo[tripp,:,:] = Kxoo
-    trippr = CartesianIndex.(reverse.(Tuple.(tripp)))
+    trippr = swapped_uppertriangular_cut(norb)
     @mtensor Kmmoo[trippr,:,:][x,m,n] = Kxoo[x,n,m]
     Kxoo = nothing
     t1 = print_time(EC, t1, "K_{mn}^{rs} = \\hat U_{mn}^{pq} v_{pq}^{rs}",2)
@@ -349,9 +360,9 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab,
       @mtensor Kxoo[x,m,n] := int2[p,q,x] * dU2[p,q,m,n]
       Kmmoo = dU2
       dU2 = nothing
-      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+      tripp = uppertriangular_cut(norb)
       Kmmoo[tripp,:,:] = Kxoo
-      trippr = CartesianIndex.(reverse.(Tuple.(tripp)))
+      trippr = swapped_uppertriangular_cut(norb)
       @mtensor Kmmoo[trippr,:,:][x,m,n] = Kxoo[x,n,m]
       Kxoo = nothing
     end
@@ -553,11 +564,11 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a::Matrix{Float64}, U1
       int2_3idx = integ2_ss(EC.fd)
       # ``K_{mN}^{rS} = \hat U_{mN}^{pQ} v_{pQ}^{rS}``, ``r ≤ S``
       @mtensor Kxoo[x,m,N] := int2_3idx[p,Q,x] * dU2[p,Q,m,N]
-      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+      tripp = uppertriangular_cut(norb)
       Kmmoo[tripp,:,:] = Kxoo
       # ``K_{mN}^{rS} = \hat U_{mN}^{pQ} v_{Qp}^{Sr}``, ``S ≤ r``
       @mtensor Kxoo[x,m,N] = int2_3idx[Q,p,x] * dU2[p,Q,m,N]
-      trippr = CartesianIndex.(reverse.(Tuple.(tripp)))
+      trippr = swapped_uppertriangular_cut(norb)
       @mtensor Kmmoo[trippr,:,:][x,m,N] = Kxoo[x,m,N]
       Kxoo = NOTHING3idx
       int2_3idx = NOTHING3idx
@@ -783,14 +794,17 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a::Matrix{Float64}, U1
 end
 
 """
-    calc_1RDM(EC::ECInfo, U1, U2, T1, T2)
+    calc_1RDM(EC::ECInfo, U1, U2, T1, T2; jacobian=false)
 
 Calculate the 1RDM for the closed-shell CCSD or DCSD equations.
 
 Return `D1[p,q]`=``D_p^q``, the 1RDM without T1 singles terms, 
 and `dD1[p,q]`=``\\hat D_p^q``, the 1RDM with all T1 terms included.
+
+if `jacobian=true`, the T1 contributions to `dD1` are calculated without the +2 T1 term,
+to be used in the calculation of the CCSD Jacobian.
 """
-function calc_1RDM(EC::ECInfo, U1, U2, T1, T2)
+function calc_1RDM(EC::ECInfo, U1, U2, T1, T2; jacobian=false)
   # 1RDM without T1 singles terms
   @mtensor begin
     Doo[i,j] := -2.0 * (U2[c,d,i,k] * T2[c,d,j,k])
@@ -812,7 +826,10 @@ function calc_1RDM(EC::ECInfo, U1, U2, T1, T2)
       dDoo[i,j] := Doo[i,j] - Dov[i,c] * T1[c,j]
       dDvv[a,b] := Dvv[a,b] + Dov[k,b] * T1[a,k]
     end
-    @mtensor dDvo[a,i] := Dvo[a,i] + 2.0 * T1[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+    @mtensor dDvo[a,i] := Dvo[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+    if !jacobian
+      @mtensor dDvo[a,i] +=  2.0 * T1[a,i]
+    end
   else
     dDov = Dov
     dDoo = Doo
@@ -837,7 +854,7 @@ function calc_1RDM(EC::ECInfo, U1, U2, T1, T2)
 end
 
 """
-    calc_1RDM(EC::ECInfo, U1, U1os, U2, U2ab, T1, T2, T2ab, spin)
+    calc_1RDM(EC::ECInfo, U1, U1os, U2, U2ab, T1, T2, T2ab, spin; jacobian=false)
 
 Calculate the `spin`-1RDM for the unrestricted CCSD or DCSD equations.
 
@@ -847,8 +864,11 @@ and `U2ab`, `T2ab` are the αβ Lagrange multipliers and amplitudes.
 
 Return `D1[p,q]`=``D_p^q``, the 1RDM without T1 singles terms, 
 and `dD1[p,q]`=``\\hat D_p^q``, the 1RDM with all T1 terms included.
+
+if `jacobian=true`, the T1 contributions to `dD1` are calculated without the + T1 term,
+to be used in the calculation of the CCSD Jacobian.
 """
-function calc_1RDM(EC::ECInfo, U1, U1os, U2, U2ab, T1, T2, T2ab, spin)
+function calc_1RDM(EC::ECInfo, U1, U1os, U2, U2ab, T1, T2, T2ab, spin; jacobian=false)
   # 1RDM without T1 singles terms
   @mtensor begin 
     Doo[i,j] := -0.5 * (U2[c,d,i,k] * T2[c,d,j,k])
@@ -887,7 +907,10 @@ function calc_1RDM(EC::ECInfo, U1, U1os, U2, U2ab, T1, T2, T2ab, spin)
       dDoo[i,j] := Doo[i,j] - Dov[i,c] * T1[c,j]
       dDvv[a,b] := Dvv[a,b] + Dov[k,b] * T1[a,k]
     end
-    @mtensor dDvo[a,i] := Dvo[a,i] + T1[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+    @mtensor dDvo[a,i] := Dvo[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+    if !jacobian
+      @mtensor dDvo[a,i] +=  T1[a,i]
+    end
   else
     dDov = Dov
     dDoo = Doo
@@ -1152,6 +1175,38 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod)
   end
 end
 
+"""
+    calc_intermediates4Jacobian(EC::ECInfo, method::ECMethod)
+
+  Calculate intermediates required in [`calc_ccsd_vector_times_Jacobian`](@ref)
+  for the closed-shell CCSD or DCSD equations.
+"""
+function calc_intermediates4Jacobian(EC::ECInfo, method::ECMethod)
+  dc = (method.theory[1:2] == "DC")
+  if is_unrestricted(method) || has_prefix(method, "R")
+    T1a = read_starting_guess4amplitudes(EC, Val(1), :α)
+    T1b = read_starting_guess4amplitudes(EC, Val(1), :β)
+    calc_dressed_ints(EC, T1a, T1b; calc_d_vovv=true)
+    T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α)
+    T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β)
+    T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β)
+    calc_vT2_intermediates(EC, T2a, T2b, T2ab; dc=dc)
+  else
+    T1 = read_starting_guess4amplitudes(EC, Val(1))
+    calc_dressed_ints(EC, T1; calc_d_vovv=true)
+    T2 = read_starting_guess4amplitudes(EC, Val(2))
+    calc_vT2_intermediates(EC, T2; dc=dc)
+  end
+end
+
+"""
+    lm_cc_iterations!(LMs1, LMs2, EC::ECInfo, method::ECMethod)
+
+  Perform the CCSD or UCCSD iterations using Lagrange multipliers.
+
+  `LMs1` are the Lagrange multipliers for the singles equations,
+  `LMs2` are the Lagrange multipliers for the doubles equations.
+"""
 function lm_cc_iterations!(LMs1, LMs2, EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC" || last(method.theory,2) == "DC")
   if is_unrestricted(method) || has_prefix(method, "R")
diff --git a/src/cc/cc_triples.jl b/src/cc/cc_triples.jl
index c5f6e01b..71d5620b 100644
--- a/src/cc/cc_triples.jl
+++ b/src/cc/cc_triples.jl
@@ -1,5 +1,283 @@
 # triples routines
 
+
+"""
+    PseudoCanonicalTransform
+
+Holds transformation matrices for pseudo-canonicalization of amplitudes and integrals.
+
+For biorthogonal systems, the Fock matrix is non-Hermitian and requires separate
+left (L) and right (R) eigenvector matrices: F = R * Diagonal(ϵ) * L^†.
+
+The transformation convention is:
+- Lower indices (first half of index string) → transformed using Left eigenvectors
+- Upper indices (second half of index string) → transformed using Right eigenvectors
+"""
+struct PseudoCanonicalTransform
+  "Whether any transformation is needed"
+  need_transform::Bool
+  "Right eigenvectors for occupied orbitals (SpinMatrix with α and β)"
+  Ro::SpinMatrix{Float64}
+  "Left eigenvectors for occupied orbitals (SpinMatrix with α and β)"
+  Lo::SpinMatrix{Float64}
+  "Right eigenvectors for virtual orbitals (SpinMatrix with α and β)"
+  Rv::SpinMatrix{Float64}
+  "Left eigenvectors for virtual orbitals (SpinMatrix with α and β)"
+  Lv::SpinMatrix{Float64}
+  "Pseudo-canonical occupied orbital energies (α and β)"
+  ϵo::SpinVector{Float64}
+  "Pseudo-canonical virtual orbital energies (α and β)"
+  ϵv::SpinVector{Float64}
+end
+
+"""
+    PseudoCanonicalTransform(EC::ECInfo; restricted::Bool=true)
+
+Construct a PseudoCanonicalTransform by checking and diagonalizing Fock matrix blocks.
+
+If the Fock matrix is already diagonal (within threshold), returns identity transforms.
+For non-diagonal blocks, computes the eigenvectors for pseudo-canonicalization.
+"""
+function PseudoCanonicalTransform(EC::ECInfo; restricted::Bool=true)
+  hermitian = !is_similarity_transformed(EC.fd) 
+  if restricted
+    is_diag_oo, is_diag_vv, F_oo, F_vv = check_fock_diagonal_blocks(EC)
+    # Check occupied block
+    ϵo, Ro, Lo = compute_pseudocanonical_transform(F_oo; skip=is_diag_oo, hermitian)
+    # Check virtual block
+    ϵv, Rv, Lv = compute_pseudocanonical_transform(F_vv; skip=is_diag_vv, hermitian)
+    
+    return PseudoCanonicalTransform(
+      !is_diag_oo || !is_diag_vv,
+      SpinMatrix(Ro), SpinMatrix(Lo),
+      SpinMatrix(Rv), SpinMatrix(Lv),
+      SpinVector(ϵo), SpinVector(ϵv)
+    )
+  else
+    # Unrestricted case
+    is_diag_oo_a, is_diag_vv_a, F_oo_a, F_vv_a = check_fock_diagonal_blocks(EC, :α)
+    is_diag_oo_b, is_diag_vv_b, F_oo_b, F_vv_b = check_fock_diagonal_blocks(EC, :β)
+    
+    # Alpha occupied
+    ϵo_α, Ro_α, Lo_α = compute_pseudocanonical_transform(F_oo_a; skip=is_diag_oo_a, hermitian)
+    # Alpha virtual
+    ϵv_α, Rv_α, Lv_α = compute_pseudocanonical_transform(F_vv_a; skip=is_diag_vv_a, hermitian)
+    # Beta occupied
+    ϵo_β, Ro_β, Lo_β = compute_pseudocanonical_transform(F_oo_b; skip=is_diag_oo_b, hermitian)
+    # Beta virtual
+    ϵv_β, Rv_β, Lv_β = compute_pseudocanonical_transform(F_vv_b; skip=is_diag_vv_b, hermitian)
+    
+    return PseudoCanonicalTransform(
+      !is_diag_oo_a || !is_diag_vv_a || !is_diag_oo_b || !is_diag_vv_b,
+      SpinMatrix(Ro_α, Ro_β), SpinMatrix(Lo_α, Lo_β),
+      SpinMatrix(Rv_α, Rv_β), SpinMatrix(Lv_α, Lv_β),
+      SpinVector(ϵo_α, ϵo_β), SpinVector(ϵv_α, ϵv_β)
+    )
+  end
+end
+
+"""
+    check_fock_diagonal_blocks(EC::ECInfo, spin::Symbol=:α)
+
+Check if the Fock matrix occ-occ and virt-virt blocks are diagonal.
+
+For the check the Fock matrix block is symmetrized (to account for non-Hermitian cases with 
+already diagonalized blocks).
+Returns `(is_diagonal_oo, is_diagonal_vv, F_oo, F_vv)`.
+"""
+function check_fock_diagonal_blocks(EC::ECInfo, spin::Symbol=:α)
+  thr = EC.options.cc.fock_diag_thr
+  SP = EC.space
+  if spin == :α
+    fock = load2idx(EC, "f_mm")
+    o_space = SP['o']
+    v_space = SP['v']
+  else
+    fock = load2idx(EC, "f_MM")
+    o_space = SP['O']
+    v_space = SP['V']
+  end
+  
+  F_oo = fock[o_space, o_space]
+  F_vv = fock[v_space, v_space]
+  
+  if thr < 0.0
+    # No check requested
+    println("Skipping Fock matrix diagonality check (fock_diag_thr < 0)")
+    return true, true, F_oo, F_vv
+  end
+  # Check off-diagonal elements
+  F_oo_sym = 0.5 * (F_oo + F_oo')
+  F_vv_sym = 0.5 * (F_vv + F_vv')
+  max_offdiag_oo = maximum(abs.(F_oo_sym - Diagonal(diag(F_oo_sym))); init=0.0)
+  max_offdiag_vv = maximum(abs.(F_vv_sym - Diagonal(diag(F_vv_sym))); init=0.0)
+  is_diagonal_oo = max_offdiag_oo < thr
+  is_diagonal_vv = max_offdiag_vv < thr
+
+  if !is_diagonal_oo
+    println("Max off-diagonal in Fock $spin occ-occ: $max_offdiag_oo (thr=$thr)")
+  end
+  if !is_diagonal_vv
+    println("Max off-diagonal in Fock $spin virt-virt: $max_offdiag_vv (thr=$thr)")
+  end
+  
+  return is_diagonal_oo, is_diagonal_vv, F_oo, F_vv
+end
+
+"""
+    compute_pseudocanonical_transform(F_block::Matrix; skip::Bool=false, hermitian::Bool=true)
+
+Diagonalize a potentially non-Hermitian Fock block.
+Returns `(ϵ, Cr, Cl)`: eigenvalues, right/left eigenvector matrices.
+
+If `skip=true`, skips the diagonalization and returns identity transforms.
+If `hermitian=true`, assumes the Fock block is Hermitian and uses `eigen(Hermitian(...))`.
+
+Uses `rotate_eigenvectors_to_real` for complex pairs.
+"""
+function compute_pseudocanonical_transform(F_block::Matrix; skip::Bool=false, hermitian::Bool=true)
+  if skip
+    ϵ = diag(F_block)
+    Ctr = Matrix{Float64}(I, size(F_block))
+    return ϵ, Ctr, Ctr
+  end
+  if hermitian
+    eigvals, eigvecs = eigen(Hermitian(F_block))
+    eigvecs_left = eigvecs_right = eigvecs
+    ϵ = eigvals
+  else
+    # Diagonalize (general eigenvalue problem for non-Hermitian)
+    eigvals, eigvecs_right = eigen(F_block)
+  
+    # Handle complex eigenvalues - rotate complex conjugate pairs to real
+    eigvecs_right, ϵ = rotate_eigenvectors_to_real(eigvecs_right, eigvals)
+  
+    # Compute left eigenvectors: L = (R^{-1})^T
+    eigvecs_left = (inv(eigvecs_right))'
+  
+    # Balance norms of left and right eigenvectors
+    eigvecs_right, eigvecs_left = balance_norms!(eigvecs_right, eigvecs_left)
+  end
+  
+  return ϵ, eigvecs_right, eigvecs_left
+end
+
+"""
+    pseudocan_transform!(pct::PseudoCanonicalTransform, arr::AbstractArray, indices::String; 
+                      conjugate::Bool=false)
+
+Transform an array to the pseudo-canonical basis in-place using the transformation matrices.
+
+The `indices` string specifies the index type for each dimension:
+- `'o'`/`'O'`: occupied α/β
+- `'v'`/`'V'`: virtual α/β
+
+The transformation convention (canonical order):
+- First half of indices = lower indices (subscript/bra) → Left eigenvectors
+- Second half of indices = upper indices (superscript/ket) → Right eigenvectors
+
+For `conjugate=true`, the L/R roles are swapped (used for Lagrange multipliers).
+
+Supported array dimensions: 2 and 4.
+
+# Example
+```julia
+# Transform T2 amplitudes stored as T_{ab}^{ij} in [a,b,i,j] order
+pseudocan_transform!(pct, T2, "vvoo")
+
+# Transform U2 Lagrange multipliers (use conjugate)
+pseudocan_transform!(pct, U2, "vvoo"; conjugate=true)
+
+# Transform mixed-spin integrals v_{aB}^{iJ}
+pseudocan_transform!(pct, int_aB_iJ, "vVoO")
+```
+"""
+function pseudocan_transform!(pct::PseudoCanonicalTransform, arr::AbstractArray, indices::String;
+                           conjugate::Bool=false)
+  if !pct.need_transform
+    return arr
+  end
+  
+  ndim = ndims(arr)
+  @assert length(indices) == ndim "indices string length must match array dimensions"
+  @assert ndim ∈ (2, 4) "only 2-index and 4-index arrays are supported"
+  
+  half = ndim ÷ 2
+  
+  # Build list of transformation matrices for each index
+  # First half: lower indices → L (or R if conjugate)
+  # Second half: upper indices → R (or L if conjugate)
+  transforms = Vector{Matrix{Float64}}(undef, ndim)
+  
+  for (i, idx) in enumerate(indices)
+    is_first_half = i <= half
+    # For first half (lower): use L, for second half (upper): use R
+    # If conjugate, swap L↔R
+    use_right = !is_first_half ⊻ conjugate  # XOR to swap if conjugate
+    
+    if idx == 'o'
+      transforms[i] = use_right ? pct.Ro.α : pct.Lo.α
+    elseif idx == 'O'
+      transforms[i] = use_right ? pct.Ro.β : pct.Lo.β
+    elseif idx == 'v'
+      transforms[i] = use_right ? pct.Rv.α : pct.Lv.α
+    elseif idx == 'V'
+      transforms[i] = use_right ? pct.Rv.β : pct.Lv.β
+    else
+      error("Unknown index type '$idx'. Use 'o', 'O', 'v', or 'V'.")
+    end
+  end
+  
+  if ndim == 2
+    transform_2idx!(arr, transforms[1], transforms[2])
+  else  # ndim == 4
+    transform_4idx!(arr, transforms[1], transforms[2], transforms[3], transforms[4])
+  end
+  
+  return arr
+end
+
+"""
+    transform_2idx!(arr::AbstractMatrix, U1::Matrix, U2::Matrix)
+
+Transform a 2-index array in-place using @mtensor.
+Implements: arr[p',q'] = U1[p,p'] * U2[q,q'] * arr[p,q]
+"""
+function transform_2idx!(arr::AbstractMatrix, U1::Matrix, U2::Matrix)
+  @mtensor tmp[p, q] := U1[r, p] * arr[r, q]
+  @mtensor arr[p, q] = tmp[p, r] * U2[r, q]
+  return arr
+end
+
+"""
+    transform_4idx!(arr::AbstractArray{T,4}, U1::Matrix, U2::Matrix, U3::Matrix, U4::Matrix) where T
+
+Transform a 4-index array in-place using @mtensor.
+Implements: arr[p',q',r',s'] = U1[p,p'] * U2[q,q'] * U3[r,r'] * U4[s,s'] * arr[p,q,r,s]
+"""
+function transform_4idx!(arr::AbstractArray{T,4}, U1::Matrix, U2::Matrix, 
+                         U3::Matrix, U4::Matrix) where T
+  @mtensor tmp[a, b, c, d] := U1[p, a] * arr[p, b, c, d]
+  @mtensor arr[a, b, c, d] = tmp[a, p, c, d] * U2[p, b]
+  @mtensor tmp[a, b, c, d] = arr[a, b, p, d] * U3[p, c]
+  @mtensor arr[a, b, c, d] = tmp[a, b, c, p] * U4[p, d]
+  return arr
+end
+
+"""
+    get_pseudo_orbital_energies(pct::PseudoCanonicalTransform, spin::Symbol=:α)
+
+Get pseudo-canonical orbital energies from the transform object.
+Returns `(ϵo, ϵv)` for the specified spin.
+"""
+function get_pseudo_orbital_energies(pct::PseudoCanonicalTransform, spin::Symbol=:α)
+  if spin == :α
+    return pct.ϵo.α, pct.ϵv.α
+  else
+    return pct.ϵo.β, pct.ϵv.β
+  end
+end
+
 """
     calc_pertT(EC::ECInfo, method::ECMethod; save_t3=false)
 
@@ -33,28 +311,49 @@ end
     calc_pertT_closed_shell(EC::ECInfo; save_t3=false)
 
   Calculate (T) correction for closed-shell CCSD.
+  If the Fock matrix is not diagonal in the occ-occ and virt-virt blocks,
+  performs pseudo-canonicalization before the (T) calculation.
 
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
 function calc_pertT_closed_shell(EC::ECInfo; save_t3=false)
+  # Build pseudo-canonical transformation
+  pct = PseudoCanonicalTransform(EC; restricted=true)
+  if pct.need_transform
+    println("Fock matrix not diagonal - performing pseudo-canonicalization for CCSD(T)")
+  end
+  
+  # Load and  (if needed) transform amplitudes
   T1 = load2idx(EC,"T_vo")
+  pseudocan_transform!(pct, T1, "vo")
   T2 = load4idx(EC,"T_vvoo")
+  pseudocan_transform!(pct, T2, "vvoo")
+
+  # Load and (if needed) transform integrals
   # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
   vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, "vvoo"; conjugate=true)
   # ``v_{ab}^{ck}``
   vvvo = ints2(EC,"vvvo")
+  pseudocan_transform!(pct, vvvo, "vvvo")
   # ``v_{ia}^{jk}``
   ovoo = ints2(EC,"ovoo")
+  pseudocan_transform!(pct, ovoo, "ovoo")
+
+  # Transform Fock ov block: f_{ia} as [i,a] → "ov"
+  fov = load2idx(EC, "f_mm")[EC.space['o'], EC.space['v']]
+  pseudocan_transform!(pct, fov, "ov")
+
   nocc = n_occ_orbs(EC)
   nvir = n_virt_orbs(EC)
-  ϵo, ϵv = orbital_energies(EC)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct)
 
-  X = zeros(nvir,nvir,nvir)
-  Kijk = zeros(nvir,nvir,nvir)
+  X = zeros(nvir, nvir, nvir)
+  Kijk = zeros(nvir, nvir, nvir)
 
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
   if save_t3
     t3file, T3 = newmmap(EC,"T_vvvooo",(nvir,nvir,nvir,uppertriangular_index(nocc,nocc,nocc)))
   end
@@ -141,7 +440,6 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false)
   # singles contribution
   @mtensor En3 = T1[a,i] * IntX[a,i]
   # fock contribution
-  fov = load2idx(EC,"f_mm")[EC.space['o'],EC.space['v']]
   @mtensor En3 += fov[i,a] * IntY[a,i]
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
@@ -154,29 +452,60 @@ end
 
   The amplitudes are stored in `T_vvoo` file, 
   and the Lagrangian multipliers are stored in `U_vvoo` file.
+  If the Fock matrix is not diagonal in the occ-occ and virt-virt blocks,
+  performs pseudo-canonicalization before the (T) calculation.
   Return ( `"ET3"`=(T) energy, `"ET3b"`=[T] energy) `OutDict`.
 """
 function calc_ΛpertT_closed_shell(EC::ECInfo)
-  T1 = load2idx(EC,"T_vo")
-  T2 = load4idx(EC,"T_vvoo")
-  U1 = load2idx(EC,"U_vo")
-  U2 = contra2covariant(load4idx(EC,"U_vvoo"))
-  # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
-  vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
-  # ``v_{ab}^{ck}``
-  vvvo = ints2(EC,"vvvo")
-  # ``v_{ia}^{jk}``
-  ovoo = ints2(EC,"ovoo")
-  # ``v_{ck}^{ab}``, reordered to ``v^{ab}_{ck}``
-  vv_vo = permutedims(ints2(EC,"vovv"),[3,4,1,2])
-  # ``v_{jk}^{ia}``, reordered to ``v^{ia}_{jk}``
-  ov_oo = permutedims(ints2(EC,"ooov"),[3,4,1,2])
+  # Build pseudo-canonical transformation
+  pct = PseudoCanonicalTransform(EC; restricted=true)
+  if pct.need_transform
+    println("Fock matrix not diagonal - performing pseudo-canonicalization for ΛCCSD(T)")
+  end
+  
   nocc = n_occ_orbs(EC)
   nvir = n_virt_orbs(EC)
-  ϵo, ϵv = orbital_energies(EC)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct)
+  
+  # Load and  (if needed) transform amplitudes
+  T1 = load2idx(EC, "T_vo")
+  pseudocan_transform!(pct, T1, "vo")
+  T2 = load4idx(EC, "T_vvoo")
+  pseudocan_transform!(pct, T2, "vvoo")
+  
+  # U1, U2: Lagrange multipliers use conjugate transformation
+  U1 = load2idx(EC, "U_vo")
+  pseudocan_transform!(pct, U1, "vo"; conjugate=true)
+  U2 = contra2covariant(load4idx(EC, "U_vvoo"))
+  pseudocan_transform!(pct, U2, "vvoo"; conjugate=true)
+  
+  # Load and (if needed) transform integrals
+  # v^{ab}_{ij} stored as [a,b,i,j] → "vvoo"
+  vv_oo = permutedims(ints2(EC, "oovv"), [3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, "vvoo"; conjugate=true)
+  # v_{ab}^{ck} as [a,b,c,k] → "vvvo"
+  vvvo = ints2(EC, "vvvo")
+  pseudocan_transform!(pct, vvvo, "vvvo")
+  # v_{ia}^{jk} as [i,a,j,k] → "ovoo"
+  ovoo = ints2(EC, "ovoo")
+  pseudocan_transform!(pct, ovoo, "ovoo")
+  
+  # Load and transform integrals for U contractions (conjugate transformation)
+  # v^{ab}_{ck} as [a,b,c,k] → "vvvo"
+  vv_vo = permutedims(ints2(EC, "vovv"), [3,4,1,2])
+  pseudocan_transform!(pct, vv_vo, "vvvo"; conjugate=true)
+  # v^{ia}_{jk} as [i,a,j,k] → "ovoo"
+  # v_{jk}^{ia}, reordered to v^{ia}_{jk}
+  ov_oo = permutedims(ints2(EC, "ooov"), [3,4,1,2])
+  pseudocan_transform!(pct, ov_oo, "ovoo"; conjugate=true)
+
+  # Transform Fock ov block: f_{ia} as [i,a] → "ov"
+  fov = load2idx(EC, "f_mm")[EC.space['o'], EC.space['v']]
+  pseudocan_transform!(pct, fov, "ov")
+  
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
   for k = 1:nocc 
     for j = 1:k
       prefac = (j == k) ? 1.0 : 2.0
@@ -281,7 +610,6 @@ function calc_ΛpertT_closed_shell(EC::ECInfo)
   # singles contribution
   @mtensor En3 = 0.5 * (U1[a,i] * IntX[a,i])
   # fock contribution
-  fov = load2idx(EC,"f_mm")[EC.space['o'],EC.space['v']]
   @mtensor En3 += fov[i,a] * IntY[a,i]
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
@@ -295,20 +623,32 @@ end
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
 function calc_pertT_unrestricted(EC::ECInfo)
+  # Build pseudo-canonical transformation
+  pct = PseudoCanonicalTransform(EC; restricted=false)
+  if pct.need_transform
+    println("Fock matrix not diagonal - performing pseudo-canonicalization for UCCSD(T)")
+  end
+
   T1a = load2idx(EC,"T_vo")
+  pseudocan_transform!(pct, T1a, "vo")
   T2 = load4idx(EC,"T_vvoo")
-  En3a, Enb3a = values(calc_pertT_samespin(EC, T1a, T2, :α))
+  pseudocan_transform!(pct, T2, "vvoo")
+  En3a, Enb3a = values(calc_pertT_samespin(EC, T1a, T2, pct, :α))
 
   T1b = load2idx(EC,"T_VO")
+  pseudocan_transform!(pct, T1b, "VO")
   T2ba = permutedims(load4idx(EC,"T_vVoO"), [2,1,4,3])
-  En3ab, Enb3ab = values(calc_pertT_mixedspin(EC, T1a, T2, T1b, T2ba, :α))
+  pseudocan_transform!(pct, T2ba, "VvOo")
+  En3ab, Enb3ab = values(calc_pertT_mixedspin(EC, T1a, T2, T1b, T2ba, pct, :α))
   T2ba = nothing
 
   T2 = load4idx(EC,"T_VVOO")
-  En3b, Enb3b = values(calc_pertT_samespin(EC, T1b, T2, :β))
+  pseudocan_transform!(pct, T2, "VVOO")
+  En3b, Enb3b = values(calc_pertT_samespin(EC, T1b, T2, pct, :β))
 
   T2ab = load4idx(EC,"T_vVoO")
-  En3ba, Enb3ba = values(calc_pertT_mixedspin(EC, T1b, T2, T1a, T2ab, :β))
+  pseudocan_transform!(pct, T2ab, "vVoO")
+  En3ba, Enb3ba = values(calc_pertT_mixedspin(EC, T1b, T2, T1a, T2ab, pct, :β))
 
   En3 = En3a + En3b + En3ab + En3ba 
   Enb3 = Enb3a + Enb3b + Enb3ab + Enb3ba
@@ -323,25 +663,41 @@ end
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
 function calc_ΛpertT_unrestricted(EC::ECInfo)
+  # Build pseudo-canonical transformation
+  pct = PseudoCanonicalTransform(EC; restricted=false)
+  if pct.need_transform
+    println("Fock matrix not diagonal - performing pseudo-canonicalization for ΛUCCSD(T)")
+  end
+  
   U1a = load2idx(EC,"U_vo")
+  pseudocan_transform!(pct, U1a, "vo"; conjugate=true)
   U1b = load2idx(EC,"U_VO")
+  pseudocan_transform!(pct, U1b, "VO"; conjugate=true)
   T2 = load4idx(EC,"T_vvoo")
+  pseudocan_transform!(pct, T2, "vvoo")
   U2 = load4idx(EC,"U_vvoo")
-  En3a, Enb3a = values(calc_ΛpertT_samespin(EC, T2, U1a, U2, :α))
+  pseudocan_transform!(pct, U2, "vvoo"; conjugate=true)
+  En3a, Enb3a = values(calc_ΛpertT_samespin(EC, T2, U1a, U2, pct, :α))
 
   T2ba = permutedims(load4idx(EC,"T_vVoO"), [2,1,4,3])
+  pseudocan_transform!(pct, T2ba, "VvOo")
   U2ba = permutedims(load4idx(EC,"U_vVoO"), [2,1,4,3])
-  En3ab, Enb3ab = values(calc_ΛpertT_mixedspin(EC, T2, T2ba, U1a, U2, U1b, U2ba, :α))
+  pseudocan_transform!(pct, U2ba, "VvOo"; conjugate=true)
+  En3ab, Enb3ab = values(calc_ΛpertT_mixedspin(EC, T2, T2ba, U1a, U2, U1b, U2ba, pct, :α))
   T2ba = nothing
   U2ba = nothing
 
   T2 = load4idx(EC,"T_VVOO")
+  pseudocan_transform!(pct, T2, "VVOO")
   U2 = load4idx(EC,"U_VVOO")
-  En3b, Enb3b = values(calc_ΛpertT_samespin(EC, T2, U1b, U2, :β))
+  pseudocan_transform!(pct, U2, "VVOO"; conjugate=true)
+  En3b, Enb3b = values(calc_ΛpertT_samespin(EC, T2, U1b, U2, pct, :β))
 
   T2ab = load4idx(EC,"T_vVoO")
+  pseudocan_transform!(pct, T2ab, "vVoO")
   U2ab = load4idx(EC,"U_vVoO")
-  En3ba, Enb3ba = values(calc_ΛpertT_mixedspin(EC, T2, T2ab, U1b, U2, U1a, U2ab, :β))
+  pseudocan_transform!(pct, U2ab, "vVoO"; conjugate=true)
+  En3ba, Enb3ba = values(calc_ΛpertT_mixedspin(EC, T2, T2ab, U1b, U2, U1a, U2ab, pct, :β))
 
   En3 = En3a + En3b + En3ab + En3ba 
   Enb3 = Enb3a + Enb3b + Enb3ab + Enb3ba
@@ -349,35 +705,41 @@ function calc_ΛpertT_unrestricted(EC::ECInfo)
 end
 
 """
-    calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol)
+    calc_pertT_samespin(EC::ECInfo, T1, T2, pct, spin::Symbol)
 
   Calculate same-spin (T) correction for UCCSD(T) (i.e., ααα or βββ).
   `spin` ∈ (:α,:β)
 
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
-function calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol)
+function calc_pertT_samespin(EC::ECInfo, T1, T2, pct, spin::Symbol)
   @assert spin ∈ (:α,:β) "spin must be :α or :β"
   SP = EC.space
   o = space4spin('o', spin==:α)
   v = space4spin('v', spin==:α)
   # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
   vv_oo = permutedims(ints2(EC, o*o*v*v),[3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, v*v*o*o; conjugate=true)
   # ``v_{ab}^{ck}``
   vvvo = ints2(EC, v*v*v*o)
+  pseudocan_transform!(pct, vvvo, v*v*v*o)
   # ``0.5(v_{ai}^{kj} - v_{ai}^{jk})``
   vooo = 0.5*ints2(EC, v*o*o*o)
   vooo -= permutedims(vooo,[1,2,4,3])
+  pseudocan_transform!(pct, vooo, v*o*o*o)
+  m = space4spin('m', spin==:α)
+  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
+  pseudocan_transform!(pct, fov, o*v)
   nocc = length(SP[o])
   nvir = length(SP[v])
-  ϵo, ϵv = orbital_energies(EC, spin)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct, spin)
 
-  T = zeros(nvir,nvir,nvir)
-  Kijk = zeros(nvir,nvir,nvir)
+  T = zeros(nvir, nvir, nvir)
+  Kijk = zeros(nvir, nvir, nvir)
 
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
   for k = 3:nocc 
     for j = 1:k-1
       for i = 1:j-1
@@ -436,15 +798,13 @@ function calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol)
   # singles contribution
   @mtensor En3 = T1[a,i] * IntX[a,i]
   # fock contribution
-  m = space4spin('m', spin==:α)
-  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
   @mtensor En3 += 0.5 * (fov[i,a] * IntY[a,i])
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
 end
 
 """
-    calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol)
+    calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, pct, spin::Symbol)
 
   Calculate mixed-spin (T) correction for UCCSD(T) (i.e., ααβ or ββα).
 
@@ -454,7 +814,7 @@ end
   i.e., Tβα for `spin == :α` and Tαβ for `spin == :β`.
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
-function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol)
+function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, pct, spin::Symbol)
   @assert spin ∈ (:α,:β) "spin must be :α or :β"
   SP = EC.space
   isα = (spin == :α)
@@ -464,50 +824,70 @@ function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol)
   V = space4spin('v', !isα)
   # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
   vv_oo = permutedims(ints2(EC, o*o*v*v),[3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, v*v*o*o; conjugate=true)
   # ``v_{ab}^{ck}``
   vvvo = ints2(EC, v*v*v*o)
+  pseudocan_transform!(pct, vvvo, v*v*v*o)
   # ``v_{ai}^{kj} - v_{ai}^{jk}``
   vooo = ints2(EC, v*o*o*o)
   vooo -= permutedims(vooo,[1,2,4,3])
+  pseudocan_transform!(pct, vooo, v*o*o*o)
   if isα
     # ``v_{iJ}^{aB}``, reordered to ``v^{aB}_{iJ}``
     vV_oO = permutedims(ints2(EC, o*O*v*V),[3,4,1,2])
+    pseudocan_transform!(pct, vV_oO, v*V*o*O; conjugate=true)
     # ``v_{aB}^{cK}``
     vVvO = ints2(EC, v*V*v*O)
+    pseudocan_transform!(pct, vVvO, v*V*v*O)
     # ``v_{Ab}^{Ck}``
     VvVo = permutedims(ints2(EC, v*V*o*V),[2,1,4,3])
+    pseudocan_transform!(pct, VvVo, V*v*V*o)
     # ``v_{aI}^{kJ}``
     vOoO = ints2(EC, v*O*o*O)
+    pseudocan_transform!(pct, vOoO, v*O*o*O)
     # ``v_{Ai}^{Kj}``
     VoOo = permutedims(ints2(EC, o*V*o*O),[2,1,4,3])
+    pseudocan_transform!(pct, VoOo, V*o*O*o)
   else
     # ``v_{iJ}^{aB}``, reordered to ``v^{aB}_{iJ}``
     vV_oO = permutedims(ints2(EC, O*o*V*v),[4,3,2,1])
+    pseudocan_transform!(pct, vV_oO, v*V*o*O; conjugate=true)
     # ``v_{aB}^{cK}``
     vVvO = permutedims(ints2(EC, V*v*O*v),[2,1,4,3])
+    pseudocan_transform!(pct, vVvO, v*V*v*O)
     # ``v_{Ab}^{Ck}``
     VvVo = ints2(EC, V*v*V*o)
+    pseudocan_transform!(pct, VvVo, V*v*V*o)
     # ``v_{aI}^{kJ}``
     vOoO = permutedims(ints2(EC, O*v*O*o),[2,1,4,3])
+    pseudocan_transform!(pct, vOoO, v*O*o*O)
     # ``v_{Ai}^{Kj}``
     VoOo = ints2(EC, V*o*O*o)
+    pseudocan_transform!(pct, VoOo, V*o*O*o)
   end
+  m = space4spin('m', isα)
+  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
+  pseudocan_transform!(pct, fov, o*v)
+  M = space4spin('m', !isα)
+  fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]]
+  pseudocan_transform!(pct, fOV, O*V)
+
   nocc = length(SP[o])
   nOcc = length(SP[O])
   nvir = length(SP[v])
   nVir = length(SP[V])
-  ϵo, ϵv = orbital_energies(EC, spin)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct, spin)
   opspin = isα ? :β : :α
-  ϵO, ϵV = orbital_energies(EC, opspin)
+  ϵO, ϵV = get_pseudo_orbital_energies(pct, opspin)
 
-  T = zeros(nvir,nvir,nVir)
-  Kijk = zeros(nvir,nvir,nVir)
+  T = zeros(nvir, nvir, nVir)
+  Kijk = zeros(nvir, nvir, nVir)
 
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
-  IntXos = zeros(nVir,nOcc)
-  IntYos = zeros(nVir,nOcc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
+  IntXos = zeros(nVir, nOcc)
+  IntYos = zeros(nVir, nOcc)
   for K = 1:nOcc 
     T2K = T2mix[:,:,K,:]
     for j = 2:nocc
@@ -577,51 +957,55 @@ function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol)
   @mtensor En3 = T1[a,i] * IntX[a,i]
   @mtensor En3 += T1os[A,I] * IntXos[A,I]
   # fock contribution
-  m = space4spin('m', isα)
-  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
   @mtensor En3 += fov[i,a] * IntY[a,i]
-  M = space4spin('m', !isα)
-  fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]]
   @mtensor En3 += 0.5 * (fOV[I,A] * IntYos[A,I])
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
 end
 
 """
-    calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol)
+    calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, pct, spin::Symbol)
 
   Calculate same-spin (T) correction for ΛUCCSD(T) (i.e., ααα or βββ).
   `spin` ∈ (:α,:β)
 
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
-function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol)
+function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, pct, spin::Symbol)
   @assert spin ∈ (:α,:β) "spin must be :α or :β"
   SP = EC.space
   o = space4spin('o', spin==:α)
   v = space4spin('v', spin==:α)
   # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
   vv_oo = permutedims(ints2(EC, o*o*v*v),[3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, v*v*o*o; conjugate=true)
   # ``v_{ab}^{ck}``
   vvvo = ints2(EC, v*v*v*o)
+  pseudocan_transform!(pct, vvvo, v*v*v*o)
   # ``0.5(v_{ai}^{kj} - v_{ai}^{jk})``
   vooo = 0.5*ints2(EC, v*o*o*o)
   vooo -= permutedims(vooo,[1,2,4,3])
+  pseudocan_transform!(pct, vooo, v*o*o*o)
   # ``v_{ck}^{ab}``, reordered to ``v^{ab}_{ck}``
   vv_vo = permutedims(ints2(EC, v*o*v*v), [3,4,1,2])
+  pseudocan_transform!(pct, vv_vo, v*v*v*o; conjugate=true)
   # ``0.5(v_{kj}^{ai} - v_{jk}^{ai})``, reordered to ``\bar v^{ai}_{kj}``
   vo_oo = 0.5*permutedims(ints2(EC, o*o*v*o), [3,4,1,2])
   vo_oo -= permutedims(vo_oo,[1,2,4,3])
+  pseudocan_transform!(pct, vo_oo, v*o*o*o; conjugate=true)
+  m = space4spin('m', spin==:α)
+  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
+  pseudocan_transform!(pct, fov, o*v)
   nocc = length(SP[o])
   nvir = length(SP[v])
-  ϵo, ϵv = orbital_energies(EC, spin)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct, spin)
 
-  T = zeros(nvir,nvir,nvir)
-  Kijk = zeros(nvir,nvir,nvir)
+  T = zeros(nvir, nvir, nvir)
+  Kijk = zeros(nvir, nvir, nvir)
 
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
   for k = 3:nocc 
     for j = 1:k-1
       for i = 1:j-1
@@ -706,15 +1090,13 @@ function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol)
   # singles contribution
   @mtensor En3 = U1[a,i] * IntX[a,i]
   # fock contribution
-  m = space4spin('m', spin==:α)
-  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
   @mtensor En3 += 0.5 * (fov[i,a] * IntY[a,i])
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
 end
 
 """
-    calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin::Symbol)
+    calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, pct, spin::Symbol)
 
   Calculate mixed-spin (T) correction for ΛUCCSD(T) (i.e., ααβ or ββα).
 
@@ -726,7 +1108,7 @@ end
   i.e., Tβα for `spin == :α` and Tαβ for `spin == :β`.
   Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`.
 """
-function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin::Symbol)
+function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, pct, spin::Symbol)
   @assert spin ∈ (:α,:β) "spin must be :α or :β"
   SP = EC.space
   isα = (spin == :α)
@@ -736,71 +1118,101 @@ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin
   V = space4spin('v', !isα)
   # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
   vv_oo = permutedims(ints2(EC, o*o*v*v),[3,4,1,2])
+  pseudocan_transform!(pct, vv_oo, v*v*o*o; conjugate=true)
   # ``v_{ab}^{ck}``
   vvvo = ints2(EC, v*v*v*o)
+  pseudocan_transform!(pct, vvvo, v*v*v*o)
   # ``v_{ai}^{kj} - v_{ai}^{jk}``
   vooo = ints2(EC, v*o*o*o)
   vooo -= permutedims(vooo,[1,2,4,3])
+  pseudocan_transform!(pct, vooo, v*o*o*o)
   # ``v_{ck}^{ab}``, reordered to ``v^{ab}_{ck}``
   vv_vo = permutedims(ints2(EC, v*o*v*v), [3,4,1,2])
+  pseudocan_transform!(pct, vv_vo, v*v*v*o; conjugate=true)
   # ``v_{kj}^{ai} - v_{jk}^{ai}``, reordered to ``\bar v^{ai}_{kj}``
   vo_oo = permutedims(ints2(EC, o*o*v*o), [3,4,1,2])
   vo_oo -= permutedims(vo_oo,[1,2,4,3])
+  pseudocan_transform!(pct, vo_oo, v*o*o*o; conjugate=true)
   if isα
     # ``v_{iJ}^{aB}``, reordered to ``v^{aB}_{iJ}``
     vV_oO = permutedims(ints2(EC, o*O*v*V),[3,4,1,2])
+    pseudocan_transform!(pct, vV_oO, v*V*o*O; conjugate=true)
     # ``v_{aB}^{cK}``
     vVvO = ints2(EC, v*V*v*O)
+    pseudocan_transform!(pct, vVvO, v*V*v*O)
     # ``v_{Ab}^{Ck}``
     VvVo = permutedims(ints2(EC, v*V*o*V),[2,1,4,3])
+    pseudocan_transform!(pct, VvVo, V*v*V*o)
     # ``v_{aI}^{kJ}``
     vOoO = ints2(EC, v*O*o*O)
+    pseudocan_transform!(pct, vOoO, v*O*o*O)
     # ``v_{Ai}^{Kj}``
     VoOo = permutedims(ints2(EC, o*V*o*O),[2,1,4,3])
+    pseudocan_transform!(pct, VoOo, V*o*O*o)
     # ``v_{cK}^{aB}``, reordered to ``v^{aB}_{cK}``
     vV_vO = permutedims(ints2(EC, v*O*v*V), [3,4,1,2])
+    pseudocan_transform!(pct, vV_vO, v*V*v*O; conjugate=true)
     # ``v_{Ck}^{Ab}``, reordered to ``v^{Ab}_{Ck}``
     Vv_Vo = permutedims(ints2(EC, o*V*v*V),[4,3,2,1])
+    pseudocan_transform!(pct, Vv_Vo, V*v*V*o; conjugate=true)
     # ``v_{kJ}^{aI}``, reordered to ``v^{aI}_{kJ}``
     vO_oO = permutedims(ints2(EC, o*O*v*O), [3,4,1,2])
+    pseudocan_transform!(pct, vO_oO, v*O*o*O; conjugate=true)
     # ``v_{Kj}^{Ai}``, reordered to ``v^{Ai}_{Kj}``
     Vo_Oo = permutedims(ints2(EC, o*O*o*V),[4,3,2,1])
+    pseudocan_transform!(pct, Vo_Oo, V*o*O*o; conjugate=true)
   else
     # ``v_{iJ}^{aB}``, reordered to ``v^{aB}_{iJ}``
     vV_oO = permutedims(ints2(EC, O*o*V*v),[4,3,2,1])
+    pseudocan_transform!(pct, vV_oO, v*V*o*O; conjugate=true)
     # ``v_{aB}^{cK}``
     vVvO = permutedims(ints2(EC, V*v*O*v),[2,1,4,3])
+    pseudocan_transform!(pct, vVvO, v*V*v*O)
     # ``v_{Ab}^{Ck}``
     VvVo = ints2(EC, V*v*V*o)
+    pseudocan_transform!(pct, VvVo, V*v*V*o)
     # ``v_{aI}^{kJ}``
     vOoO = permutedims(ints2(EC, O*v*O*o),[2,1,4,3])
+    pseudocan_transform!(pct, vOoO, v*O*o*O)
     # ``v_{Ai}^{Kj}``
     VoOo = ints2(EC, V*o*O*o)
+    pseudocan_transform!(pct, VoOo, V*o*O*o)
     # ``v_{cK}^{aB}``, reordered to ``v^{aB}_{cK}``
     vV_vO = permutedims(ints2(EC, O*v*V*v),[4,3,2,1])
+    pseudocan_transform!(pct, vV_vO, v*V*v*O; conjugate=true)
     # ``v_{Ck}^{Ab}``, reordered to ``v^{Ab}_{Ck}``
     Vv_Vo = permutedims(ints2(EC, V*o*V*v),[3,4,1,2])
+    pseudocan_transform!(pct, Vv_Vo, V*v*V*o; conjugate=true)
     # ``v_{kJ}^{aI}``, reordered to ``v^{aI}_{kJ}``
     vO_oO = permutedims(ints2(EC, O*o*O*v),[4,3,2,1])
+    pseudocan_transform!(pct, vO_oO, v*O*o*O; conjugate=true)
     # ``v_{Kj}^{Ai}``, reordered to ``v^{Ai}_{Kj}``
     Vo_Oo = permutedims(ints2(EC, O*o*V*o),[3,4,1,2])
+    pseudocan_transform!(pct, Vo_Oo, V*o*O*o; conjugate=true)
   end
+  m = space4spin('m', isα)
+  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
+  pseudocan_transform!(pct, fov, o*v)
+  M = space4spin('m', !isα)
+  fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]]
+  pseudocan_transform!(pct, fOV, O*V)
+
   nocc = length(SP[o])
   nOcc = length(SP[O])
   nvir = length(SP[v])
   nVir = length(SP[V])
-  ϵo, ϵv = orbital_energies(EC, spin)
+  ϵo, ϵv = get_pseudo_orbital_energies(pct, spin)
   opspin = isα ? :β : :α
-  ϵO, ϵV = orbital_energies(EC, opspin)
+  ϵO, ϵV = get_pseudo_orbital_energies(pct, opspin)
 
-  T = zeros(nvir,nvir,nVir)
-  Kijk = zeros(nvir,nvir,nVir)
+  T = zeros(nvir, nvir, nVir)
+  Kijk = zeros(nvir, nvir, nVir)
 
   Enb3 = 0.0
-  IntX = zeros(nvir,nocc)
-  IntY = zeros(nvir,nocc)
-  IntXos = zeros(nVir,nOcc)
-  IntYos = zeros(nVir,nOcc)
+  IntX = zeros(nvir, nocc)
+  IntY = zeros(nvir, nocc)
+  IntXos = zeros(nVir, nOcc)
+  IntYos = zeros(nVir, nOcc)
   for K = 1:nOcc 
     T2K = T2mix[:,:,K,:]
     U2K = U2mix[:,:,K,:]
@@ -906,11 +1318,7 @@ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin
   @mtensor En3 = U1[a,i] * IntX[a,i]
   @mtensor En3 += U1os[A,I] * IntXos[A,I]
   # fock contribution
-  m = space4spin('m', isα)
-  fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]]
   @mtensor En3 += fov[i,a] * IntY[a,i]
-  M = space4spin('m', !isα)
-  fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]]
   @mtensor En3 += 0.5 * (fOV[I,A] * IntYos[A,I])
   En3 += Enb3
   return OutDict("ET3"=>En3, "ET3b"=>Enb3)
diff --git a/src/cc/cctools.jl b/src/cc/cctools.jl
index 7efd76f3..9a9c2a11 100644
--- a/src/cc/cctools.jl
+++ b/src/cc/cctools.jl
@@ -11,8 +11,14 @@ using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
 using ..ElemCo.FockFactory
 using ..ElemCo.OrbTools
-
-export calc_fock_matrix, calc_HF_energy
+using ..ElemCo.Wavefunctions
+using ..ElemCo.BasisSets
+using ..ElemCo.Integrals
+using ..ElemCo.QMTensors
+using ..ElemCo.TrexioInterface
+using ..ElemCo.AbstractEC: AbstractDeterminant
+
+export calc_fock_matrix, calc_HF_energy, calc_rotated_HF_energy
 export calc_singles_energy_using_dfock
 export update_singles, update_doubles, update_singles!, update_doubles!, update_triples!, update_deco_doubles, update_deco_triples
 export calc_singles_norm, calc_doubles_norm, calc_triples_norm, calc_contra_singles_norm, calc_contra_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
@@ -25,21 +31,28 @@ export clean_cs_triples!
 export calc_cs_singles_dot, calc_u_singles_dot
 export calc_cs_doubles_dot, calc_samespin_doubles_dot, calc_ab_doubles_dot
 export calc_cs_triples_dot, calc_samespin_triples_dot, calc_mixedspin_triples_dot
+export calc_contra_cs_singles_dot, calc_contra_cs_doubles_dot
 export triples_4ext!
+export project_amplitudes, check_projection_rank
+export dump_wavefunction_with_amplitudes!
+export dump_wavefunction_with_determinants!, try_fetch_starting_determinants
+export try_fetch_restricted_starting_amplitudes, try_fetch_unrestricted_starting_amplitudes
 
 """ 
-    calc_fock_matrix(EC::ECInfo, closed_shell)
+    calc_fock_matrix(EC::ECInfo, closed_shell, print_out=true)
 
   Calculate fock matrix from FCIDump
 """
-function calc_fock_matrix(EC::ECInfo, closed_shell)
+function calc_fock_matrix(EC::ECInfo, closed_shell, print_out=true)
   t1 = time_ns()
   if closed_shell
     fock = gen_fock(EC)
     save!(EC, "f_mm", fock)
     save!(EC, "f_MM", fock)
     eps = diag(fock)
-    println("Occupied orbital energies: ", eps[EC.space['o']])
+    if print_out
+      println("Occupied orbital energies: ", eps[EC.space['o']])
+    end
     save!(EC, "e_m", eps)
     save!(EC, "e_M", eps)
   else
@@ -54,7 +67,9 @@ function calc_fock_matrix(EC::ECInfo, closed_shell)
     save!(EC,"f_MM", fock)
     save!(EC,"e_M", eps)
   end
-  t1 = print_time(EC,t1,"fock matrix",1)
+  if print_out
+    t1 = print_time(EC,t1,"fock matrix",1)
+  end
 end
 
 """ 
@@ -75,6 +90,23 @@ function calc_HF_energy(EC::ECInfo, closed_shell)
   return EHF
 end
 
+"""
+    calc_rotated_HF_energy(EC::ECInfo)
+
+  Calculate the Hartree-Fock energy in the rotated orbital basis.
+"""
+function calc_rotated_HF_energy(EC::ECInfo, closed_shell)
+  SP = EC.space
+  if closed_shell
+    ϵo = load1idx(EC,"e_m")[SP['o']]
+    int1_r = load2idx(EC,"int1_r")[SP['o'],SP['o']]
+    EHF = sum(ϵo) + sum(diag(int1_r)) + EC.fd.int0
+  else
+    # TODO
+  end
+  return EHF
+end
+
 """
     spin_project!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
 
@@ -446,28 +478,39 @@ function calc_contra_singles_norm(T1a, T1b)
 end
 
 """
-    calc_cs_singles_dot(T1, T1_)
+    calc_cs_singles_dot(T1, T1_, state=0)
 
   Calculate dot product of closed-shell singles amplitudes.
 """
-function calc_cs_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64})
+function calc_cs_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64}, state=0)
   @mtensor DotT1 = 2.0*T1[a,i]*T1_[a,i]
   return DotT1::Float64
 end
-calc_cs_singles_dot(T1, T1_) = error("calc_cs_singles_dot: T1 and T1_ must be matrices!")
+calc_cs_singles_dot(T1, T1_, state=0) = error("calc_cs_singles_dot: T1 and T1_ must be matrices!")
 
 """
-    calc_u_singles_dot(T1, T1_)
+    calc_contra_cs_singles_dot(T1, T1_, state=0)
+
+  Calculate dot product of contravariant closed-shell singles amplitudes.
+"""
+function calc_contra_cs_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64}, state=0)
+  @mtensor DotT1 = 0.5*T1[a,i]*T1_[a,i]
+  return DotT1::Float64
+end
+calc_contra_cs_singles_dot(T1, T1_, state=0) = error("calc_contra_cs_singles_dot: T1 and T1_ must be matrices!")
+
+"""
+    calc_u_singles_dot(T1, T1_, state=0)
 
   Calculate dot of unrestricted singles amplitudes.
 """
-function calc_u_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64})
+function calc_u_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64}, state=0)
   @mtensor begin
     DotT1 = T1[a,i]*T1_[a,i]
   end
   return DotT1::Float64
 end
-calc_u_singles_dot(T1, T1_) = error("calc_u_singles_dot: T1 and T1_ must be matrices!")
+calc_u_singles_dot(T1, T1_, state=0) = error("calc_u_singles_dot: T1 and T1_ must be matrices!")
 
 """
     calc_doubles_norm(T2)
@@ -508,37 +551,48 @@ end
 
   Calculate dot of closed-shell doubles amplitudes.
 """
-function calc_cs_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4})
+function calc_cs_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}, state=0)
   @mtensor DotT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2_[a,b,i,j]
   return DotT2::Float64
 end
-calc_cs_doubles_dot(T2, T2_) = error("calc_cs_doubles_dot: T2 and T2_ must be 4D arrays!")
+calc_cs_doubles_dot(T2, T2_, state=0) = error("calc_cs_doubles_dot: T2 and T2_ must be 4D arrays!")
+
+"""
+    calc_contra_cs_doubles_dot(T2, T2_)
+
+  Calculate dot of contravariant closed-shell doubles amplitudes.
+"""
+function calc_contra_cs_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}, state=0)
+  @mtensor DotT2 = (2.0*T2[a,b,i,j] + T2[b,a,i,j])*T2_[a,b,i,j]
+  return (DotT2/3.0)::Float64
+end
+calc_contra_cs_doubles_dot(T2, T2_, state=0) = error("calc_contra_cs_doubles_dot: T2 and T2_ must be 4D arrays!")
 
 """
     calc_samespin_doubles_dot(T2, T2_)
 
   Calculate dot of unrestricted same-spin doubles amplitudes.
 """
-function calc_samespin_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4})
+function calc_samespin_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}, state=0)
   @mtensor begin
     DotT2 = 0.25*(T2[a,b,i,j]*T2_[a,b,i,j])
   end
   return DotT2::Float64
 end
-calc_samespin_doubles_dot(T2, T2_) = error("calc_samespin_doubles_dot: T2 and T2_ must be 4D arrays!")
+calc_samespin_doubles_dot(T2, T2_, state=0) = error("calc_samespin_doubles_dot: T2 and T2_ must be 4D arrays!")
 
 """
     calc_ab_doubles_dot(T2, T2_)
 
   Calculate dot of unrestricted αβ doubles amplitudes.
 """
-function calc_ab_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4})
+function calc_ab_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}, state=0)
   @mtensor begin
     DotT2 = T2[a,b,i,j]*T2_[a,b,i,j]
   end
   return DotT2::Float64
 end
-calc_ab_doubles_dot(T2, T2_) = error("calc_ab_doubles_dot: T2 and T2_ must be 4D arrays!")
+calc_ab_doubles_dot(T2, T2_, state=0) = error("calc_ab_doubles_dot: T2 and T2_ must be 4D arrays!")
 
 """
     calc_triples_norm(T3aaa, T3bbb, T3abb, T3aab)
@@ -728,6 +782,9 @@ function save_or_start_file(EC::ECInfo, type, excitation_level, save=true)
   elseif type == "LM"
     descr *= " Lagrange multipliers"
     mainfilename = save ? EC.options.cc.save_lm : EC.options.cc.start_lm
+  elseif type == "X"
+    descr *= " eigenvectors"
+    mainfilename = save ? EC.options.eom.save : EC.options.eom.start
   else
     error("unknown type $type")
   end
@@ -966,4 +1023,659 @@ function triples_4ext!(EC::ECInfo, R3, T3)
   return R3
 end
 
+"""
+    check_projection_rank(P, expected_rank::Int, space_name::String)
+
+  Check if the projection matrix `P` has full rank for the expected dimension.
+
+  Returns `(is_full_rank::Bool, actual_rank::Int)`.
+  Prints a warning if the rank is less than expected.
+"""
+function check_projection_rank(P::AbstractMatrix, expected_rank::Int, space_name::String)
+  actual_rank = rank(P)
+  is_full_rank = (actual_rank >= expected_rank)
+  if !is_full_rank
+    println("WARNING: $space_name projection is not full rank!")
+    println("         Expected rank: $expected_rank, actual rank: $actual_rank")
+    println("         Amplitude restart may not be accurate.")
+  end
+  return is_full_rank, actual_rank
+end
+
+"""
+    project_amplitudes(EC::ECInfo, T1_old, T2_old, cMO_old::SpinMatrix, cMO_new::SpinMatrix, 
+                       basis_old::BasisSet, basis_new::BasisSet; 
+                       classes_old::Tuple{Vector{String},Vector{String}}=(String[], String[]),
+                       classes_new::Tuple{Vector{String},Vector{String}}=(String[], String[]))
+
+  Project CC amplitudes from an old orbital basis to a new one.
+
+  The projection is performed as:
+  - Singles: ``T_{a}^{i,\\text{new}} = P_v^{a'} T_{a'}^{i',\\text{old}} P_o^{i'}``
+  - Doubles: ``T_{ab}^{ij,\\text{new}} = P_v^{a'} P_v^{b'} T_{a'b'}^{i'j',\\text{old}} P_o^{i'} P_o^{j'}``
+
+  where ``P`` are projection matrices between old and new orbital spaces.
+
+  If `classes_old` is provided, it is used to determine which orbitals in the old basis
+  were occupied ("Inactive"/"Active") vs virtual ("Virtual"). This is essential when
+  core orbitals are frozen, as the MO coefficient matrix includes all orbitals but
+  amplitudes only involve active orbitals.
+
+  If `classes_new` is provided, it is used similarly for the new basis. Otherwise, 
+  `EC.space['o']` and `EC.space['v']` are used (which may have frozen core indices 
+  renumbered from FCIDUMP).
+
+  Returns `(T1_new, T2_new)` for closed-shell case.
+"""
+function project_amplitudes(EC::ECInfo, T1_old::AbstractMatrix, T2_old::AbstractArray{<:Real,4}, 
+                            cMO_old::SpinMatrix, cMO_new::SpinMatrix,
+                            basis_old::BasisSet, basis_new::BasisSet;
+                            classes_old::Tuple{Vector{String},Vector{String}}=(String[], String[]),
+                            classes_new::Tuple{Vector{String},Vector{String}}=(String[], String[]))
+  SP = EC.space
+  nocc_new = length(SP['o'])
+  nvirt_new = length(SP['v'])
+  
+  # Get old orbital dimensions from amplitudes
+  if length(T1_old) > 0
+    nvirt_old, nocc_old = size(T1_old)
+  elseif length(T2_old) > 0
+    nvirt_old = size(T2_old, 1)
+    nocc_old = size(T2_old, 3)
+  else
+    # No amplitudes to project
+    return zeros(nvirt_new, nocc_new), zeros(nvirt_new, nvirt_new, nocc_new, nocc_new)
+  end
+  
+  # Determine old orbital indices from classes (Core is skipped, Inactive/Active → occ, Virtual → virt)
+  if !isempty(classes_old[1])
+    occ_old_indices, virt_old_indices = occupied_virtual_from_classes(classes_old[1])
+  else
+    # No classes available - assume consecutive indices (no frozen core)
+    occ_old_indices = collect(1:nocc_old)
+    virt_old_indices = collect((nocc_old+1):(nocc_old+nvirt_old))
+  end
+  
+  # Calculate overlap between bases
+  if isempty(basis_old) || isempty(basis_new)
+    # Assume same basis, just orbital rotation
+    SAO = I
+    S_old_new = I
+  else
+    SAO = overlap(basis_new)
+    S_old_new = overlap(basis_new, basis_old)
+  end
+  
+  # Build projection matrix in AO basis: P = S_new^{-1} * S_new_old
+  if SAO isa UniformScaling
+    proj_ao = I
+  else
+    proj_ao = inv(SAO) * S_old_new
+  end
+  
+  # Project to MO basis
+  # P_MO = C_new^T * S_new * proj_ao * C_old = C_new^T * S_old_new * C_old
+  if proj_ao isa UniformScaling
+    P_full = cMO_new[1]' * cMO_old[1]
+  else
+    P_full = cMO_new[1]' * S_old_new * cMO_old[1]
+  end
+  
+  # Extract occupied and virtual blocks using orbital class information
+  # P_full is (norb_new × norb_old)
+  # We need occ_new ← occ_old and virt_new ← virt_old projections
+  
+  # Determine new orbital indices from classes (Core is skipped, Inactive/Active → occ, Virtual → virt)
+  # If no classes provided, fall back to EC.space (which may have renumbered indices from FCIDUMP)
+  if !isempty(classes_new[1])
+    occ_new_indices, virt_new_indices = occupied_virtual_from_classes(classes_new[1])
+  else
+    occ_new_indices = collect(SP['o'])
+    virt_new_indices = collect(SP['v'])
+  end
+  
+  # Projection matrices for occupied and virtual spaces
+  P_o = P_full[occ_new_indices, occ_old_indices]   # (nocc_new × nocc_old)
+  P_v = P_full[virt_new_indices, virt_old_indices]  # (nvirt_new × nvirt_old)
+  
+  # Check projection rank
+  check_projection_rank(P_o, min(nocc_new, nocc_old), "Occupied space")
+  check_projection_rank(P_v, min(nvirt_new, nvirt_old), "Virtual space")
+  
+  # Project singles: T1_new[a,i] = P_v[a,a'] * T1_old[a',i'] * P_o[i,i']^T
+  if length(T1_old) > 0
+    T1_new = P_v * T1_old * P_o'
+  else
+    T1_new = zeros(nvirt_new, nocc_new)
+  end
+  
+  # Project doubles: T2_new[a,b,i,j] = P_v[a,a'] * P_v[b,b'] * T2_old[a',b',i',j'] * P_o[i,i']^T * P_o[j,j']^T
+  if length(T2_old) > 0
+    # First, contract virtual indices
+    @mtensor T2_tmp1[a,b_old,i_old,j_old] := P_v[a,a_old] * T2_old[a_old,b_old,i_old,j_old]
+    @mtensor T2_tmp2[a,b,i_old,j_old] := P_v[b,b_old] * T2_tmp1[a,b_old,i_old,j_old]
+    # Then, contract occupied indices  
+    @mtensor T2_tmp3[a,b,i,j_old] := T2_tmp2[a,b,i_old,j_old] * P_o[i,i_old]
+    @mtensor T2_new[a,b,i,j] := T2_tmp3[a,b,i,j_old] * P_o[j,j_old]
+  else
+    T2_new = zeros(nvirt_new, nvirt_new, nocc_new, nocc_new)
+  end
+  
+  return T1_new, T2_new
+end
+
+"""
+    project_amplitudes(EC::ECInfo, T1a_old, T1b_old, T2a_old, T2b_old, T2ab_old,
+                       cMO_old::SpinMatrix, cMO_new::SpinMatrix,
+                       basis_old::BasisSet, basis_new::BasisSet;
+                       classes_old=(String[], String[]), occupations_old=(Float64[], Float64[]))
+
+  Project unrestricted CC amplitudes from an old orbital basis to a new one.
+
+  # Arguments
+  - `classes_old`: Tuple of (alpha_classes, beta_classes) orbital class vectors from old calculation.
+    Used to identify Core/Deleted orbitals to exclude.
+  - `occupations_old`: Tuple of (alpha_occupations, beta_occupations) from old calculation.
+    If provided, used to determine occupied/virtual orbitals (more reliable for UHF).
+    If empty, falls back to classes_old or assumes contiguous occupied orbitals.
+
+  Returns `(T1a_new, T1b_new, T2a_new, T2b_new, T2ab_new)`.
+"""
+function project_amplitudes(EC::ECInfo, 
+                            T1a_old::AbstractMatrix, T1b_old::AbstractMatrix,
+                            T2a_old::AbstractArray{<:Real,4}, T2b_old::AbstractArray{<:Real,4}, 
+                            T2ab_old::AbstractArray{<:Real,4},
+                            cMO_old::SpinMatrix, cMO_new::SpinMatrix,
+                            basis_old::BasisSet, basis_new::BasisSet;
+                            classes_old::Tuple{Vector{String},Vector{String}}=(String[], String[]),
+                            classes_new::Tuple{Vector{String},Vector{String}}=(String[], String[]),
+                            occupations_old::Tuple{Vector{Float64},Vector{Float64}}=(Float64[], Float64[]),
+                            occupations_new::Tuple{Vector{Float64},Vector{Float64}}=(Float64[], Float64[]))
+  SP = EC.space
+  nocc_a_new = length(SP['o'])
+  nocc_b_new = length(SP['O'])
+  nvirt_a_new = length(SP['v'])
+  nvirt_b_new = length(SP['V'])
+  
+  # Get old orbital dimensions from amplitudes
+  if length(T1a_old) > 0
+    nvirt_a_old, nocc_a_old = size(T1a_old)
+  elseif length(T2a_old) > 0
+    nvirt_a_old = size(T2a_old, 1)
+    nocc_a_old = size(T2a_old, 3)
+  elseif length(T2ab_old) > 0
+    nvirt_a_old = size(T2ab_old, 1)
+    nocc_a_old = size(T2ab_old, 3)
+  else
+    nvirt_a_old, nocc_a_old = 0, 0
+  end
+  
+  if length(T1b_old) > 0
+    nvirt_b_old, nocc_b_old = size(T1b_old)
+  elseif length(T2b_old) > 0
+    nvirt_b_old = size(T2b_old, 1)
+    nocc_b_old = size(T2b_old, 3)
+  elseif length(T2ab_old) > 0
+    nvirt_b_old = size(T2ab_old, 2)
+    nocc_b_old = size(T2ab_old, 4)
+  else
+    nvirt_b_old, nocc_b_old = 0, 0
+  end
+  
+  # No amplitudes to project
+  if nvirt_a_old == 0 && nvirt_b_old == 0
+    return (zeros(nvirt_a_new, nocc_a_new), zeros(nvirt_b_new, nocc_b_new),
+            zeros(nvirt_a_new, nvirt_a_new, nocc_a_new, nocc_a_new),
+            zeros(nvirt_b_new, nvirt_b_new, nocc_b_new, nocc_b_new),
+            zeros(nvirt_a_new, nvirt_b_new, nocc_a_new, nocc_b_new))
+  end
+  
+  # Calculate overlap between bases
+  if isempty(basis_old) || isempty(basis_new)
+    S_old_new = I
+  else
+    S_old_new = overlap(basis_new, basis_old)
+  end
+  
+  # Alpha projection matrices
+  if is_restricted(cMO_old) 
+    cMO_old_a = cMO_old[1]
+    cMO_old_b = cMO_old[1]
+  else
+    cMO_old_a = cMO_old[1]
+    cMO_old_b = cMO_old[2]
+  end
+  if is_restricted(cMO_new)
+    cMO_new_a = cMO_new[1]
+    cMO_new_b = cMO_new[1]
+  else
+    cMO_new_a = cMO_new[1]
+    cMO_new_b = cMO_new[2]
+  end
+  
+  if S_old_new isa UniformScaling
+    P_full_a = cMO_new_a' * cMO_old_a
+    P_full_b = cMO_new_b' * cMO_old_b
+  else
+    P_full_a = cMO_new_a' * S_old_new * cMO_old_a
+    P_full_b = cMO_new_b' * S_old_new * cMO_old_b
+  end
+  
+  # Determine old orbital indices
+  # Priority: occupations > classes > contiguous from 1
+  # For UHF, occupations are more reliable since alpha/beta can have different occ/virt
+  classes_a_old, classes_b_old = classes_old
+  occ_a_old, occ_b_old = occupations_old
+  
+  if !isempty(occ_a_old)
+    # Use occupations - more reliable for UHF
+    occ_a_old_indices, virt_a_old_indices = occupied_virtual_from_occupations(occ_a_old, classes_a_old)
+  elseif !isempty(classes_a_old)
+    occ_a_old_indices, virt_a_old_indices = occupied_virtual_from_classes(classes_a_old)
+  else
+    occ_a_old_indices = collect(1:nocc_a_old)
+    virt_a_old_indices = collect((nocc_a_old+1):(nocc_a_old+nvirt_a_old))
+  end
+  
+  if !isempty(occ_b_old)
+    # Use occupations - more reliable for UHF
+    occ_b_old_indices, virt_b_old_indices = occupied_virtual_from_occupations(occ_b_old, classes_b_old)
+  elseif !isempty(classes_b_old)
+    occ_b_old_indices, virt_b_old_indices = occupied_virtual_from_classes(classes_b_old)
+  else
+    occ_b_old_indices = collect(1:nocc_b_old)
+    virt_b_old_indices = collect((nocc_b_old+1):(nocc_b_old+nvirt_b_old))
+  end
+  
+  # Determine new orbital indices
+  # Priority: occupations > classes > EC.space
+  occ_a_new, occ_b_new = occupations_new
+  if !isempty(occ_a_new)
+    occ_a_new_indices, virt_a_new_indices = occupied_virtual_from_occupations(occ_a_new, classes_new[1])
+  elseif !isempty(classes_new[1])
+    occ_a_new_indices, virt_a_new_indices = occupied_virtual_from_classes(classes_new[1])
+  else
+    occ_a_new_indices = collect(SP['o'])
+    virt_a_new_indices = collect(SP['v'])
+  end
+  if !isempty(occ_b_new)
+    occ_b_new_indices, virt_b_new_indices = occupied_virtual_from_occupations(occ_b_new, classes_new[2])
+  elseif !isempty(classes_new[2])
+    occ_b_new_indices, virt_b_new_indices = occupied_virtual_from_classes(classes_new[2])
+  else
+    occ_b_new_indices = collect(SP['O'])
+    virt_b_new_indices = collect(SP['V'])
+  end
+  
+  P_oa = P_full_a[occ_a_new_indices, occ_a_old_indices]
+  P_va = P_full_a[virt_a_new_indices, virt_a_old_indices]
+  P_ob = P_full_b[occ_b_new_indices, occ_b_old_indices]
+  P_vb = P_full_b[virt_b_new_indices, virt_b_old_indices]
+  
+  # Check projection ranks
+  check_projection_rank(P_oa, min(nocc_a_new, nocc_a_old), "Alpha occupied space")
+  check_projection_rank(P_va, min(nvirt_a_new, nvirt_a_old), "Alpha virtual space")
+  check_projection_rank(P_ob, min(nocc_b_new, nocc_b_old), "Beta occupied space")
+  check_projection_rank(P_vb, min(nvirt_b_new, nvirt_b_old), "Beta virtual space")
+  
+  # Project alpha singles
+  if length(T1a_old) > 0
+    T1a_new = P_va * T1a_old * P_oa'
+  else
+    T1a_new = zeros(nvirt_a_new, nocc_a_new)
+  end
+  
+  # Project beta singles
+  if length(T1b_old) > 0
+    T1b_new = P_vb * T1b_old * P_ob'
+  else
+    T1b_new = zeros(nvirt_b_new, nocc_b_new)
+  end
+  
+  # Project alpha-alpha doubles
+  if length(T2a_old) > 0
+    @mtensor T2_tmp1[a,b_old,i_old,j_old] := P_va[a,a_old] * T2a_old[a_old,b_old,i_old,j_old]
+    @mtensor T2_tmp2[a,b,i_old,j_old] := P_va[b,b_old] * T2_tmp1[a,b_old,i_old,j_old]
+    @mtensor T2_tmp3[a,b,i,j_old] := T2_tmp2[a,b,i_old,j_old] * P_oa[i,i_old]
+    @mtensor T2a_new[a,b,i,j] := T2_tmp3[a,b,i,j_old] * P_oa[j,j_old]
+  else
+    T2a_new = zeros(nvirt_a_new, nvirt_a_new, nocc_a_new, nocc_a_new)
+  end
+  
+  # Project beta-beta doubles
+  if length(T2b_old) > 0
+    @mtensor T2_tmp1[a,b_old,i_old,j_old] := P_vb[a,a_old] * T2b_old[a_old,b_old,i_old,j_old]
+    @mtensor T2_tmp2[a,b,i_old,j_old] := P_vb[b,b_old] * T2_tmp1[a,b_old,i_old,j_old]
+    @mtensor T2_tmp3[a,b,i,j_old] := T2_tmp2[a,b,i_old,j_old] * P_ob[i,i_old]
+    @mtensor T2b_new[a,b,i,j] := T2_tmp3[a,b,i,j_old] * P_ob[j,j_old]
+  else
+    T2b_new = zeros(nvirt_b_new, nvirt_b_new, nocc_b_new, nocc_b_new)
+  end
+  
+  # Project alpha-beta doubles
+  if length(T2ab_old) > 0
+    @mtensor T2_tmp1[a,b_old,i_old,j_old] := P_va[a,a_old] * T2ab_old[a_old,b_old,i_old,j_old]
+    @mtensor T2_tmp2[a,b,i_old,j_old] := P_vb[b,b_old] * T2_tmp1[a,b_old,i_old,j_old]
+    @mtensor T2_tmp3[a,b,i,j_old] := T2_tmp2[a,b,i_old,j_old] * P_oa[i,i_old]
+    @mtensor T2ab_new[a,b,i,j] := T2_tmp3[a,b,i,j_old] * P_ob[j,j_old]
+  else
+    T2ab_new = zeros(nvirt_a_new, nvirt_b_new, nocc_a_new, nocc_b_new)
+  end
+  
+  return T1a_new, T1b_new, T2a_new, T2b_new, T2ab_new
+end
+
+"""
+    dump_wavefunction_with_amplitudes!(EC::ECInfo, T1, T2)
+
+  Dump orbitals and CC amplitudes to the TREXIO file specified in `wf.store`.
+
+  Does nothing if `EC.options.wf.store` is empty or if no orbitals are available
+  (e.g., when running from FCIDUMP without a dump file).
+  For closed-shell case with singles `T1` and doubles `T2`.
+"""
+function dump_wavefunction_with_amplitudes!(EC::ECInfo, T1::AbstractMatrix, T2::AbstractArray{<:Real,4})
+  if EC.options.wf.store == ""
+    return
+  end
+  println("Storing wavefunction with amplitudes to $(EC.options.wf.store) ...")
+  # Pre-fetch orbital data BEFORE opening store file for writing
+  # This is crucial when dump and store are the same file
+  orbital_data = fetch_orbital_data(EC)
+  open_dump(EC, "w") do io
+    transfer_orbitals_to_store!(io, EC, orbital_data)
+    dump_amplitudes(io, EC, T1, T2)
+  end
+  return
+end
+
+"""
+    dump_wavefunction_with_amplitudes!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+
+  Dump orbitals and unrestricted CC amplitudes to the TREXIO file.
+
+  Does nothing if `EC.options.wf.store` is empty or if no orbitals are available
+  (e.g., when running from FCIDUMP without a dump file).
+"""
+function dump_wavefunction_with_amplitudes!(EC::ECInfo, 
+                                            T1a::AbstractMatrix, T1b::AbstractMatrix,
+                                            T2a::AbstractArray{<:Real,4}, T2b::AbstractArray{<:Real,4},
+                                            T2ab::AbstractArray{<:Real,4})
+  if EC.options.wf.store == ""
+    return
+  end
+  println("Storing wavefunction with amplitudes to $(EC.options.wf.store) ...")
+  # Pre-fetch orbital data BEFORE opening store file for writing
+  # This is crucial when dump and store are the same file
+  orbital_data = fetch_orbital_data(EC)
+  open_dump(EC, "w") do io
+    transfer_orbitals_to_store!(io, EC, orbital_data)
+    dump_amplitudes(io, EC, T1a, T1b, T2a, T2b, T2ab)
+  end
+  return
+end
+
+# Convenience wrappers for tuple arguments
+function dump_wavefunction_with_amplitudes!(EC::ECInfo, T1::Tuple{<:AbstractMatrix}, T2::Tuple{<:AbstractArray{<:Real,4}})
+  dump_wavefunction_with_amplitudes!(EC, T1[1], T2[1])
+end
+function dump_wavefunction_with_amplitudes!(EC::ECInfo, 
+                                            T1::Tuple{<:AbstractMatrix,<:AbstractMatrix}, 
+                                            T2::Tuple{<:AbstractArray{<:Real,4},<:AbstractArray{<:Real,4},<:AbstractArray{<:Real,4}})
+  dump_wavefunction_with_amplitudes!(EC, T1[1], T1[2], T2[1], T2[2], T2[3])
+end
+
+# ============================================================================
+# CIPHI determinant wavefunction storage
+# ============================================================================
+
+"""
+    dump_wavefunction_with_determinants!(EC::ECInfo, dets, coeffs; nstates=0)
+
+Dump orbitals and CIPHI determinants with CI coefficients to TREXIO file(s).
+
+For single-state (nstates=0 or nstates=1), writes to `wf.store`.
+For multi-state, writes each state to a separate file per TREXIO standard:
+- State 1: `wf.store`
+- State n>1: `wf.store` with `_stateN` suffix
+
+Does nothing if `EC.options.wf.store` is empty.
+
+# Arguments
+- `dets::Vector{<:AbstractDeterminant}`: Determinants 
+- `coeffs::AbstractVecOrMat{Float64}`: CI coefficients (vector for 1 state, matrix for multi-state)
+- `nstates::Int=0`: Number of states (0 = infer from coeffs)
+"""
+function dump_wavefunction_with_determinants!(EC::ECInfo, dets::Vector{D}, 
+                                              coeffs::AbstractVecOrMat{Float64};
+                                              nstates::Int=0) where {D}
+  if EC.options.wf.store == ""
+    return
+  end
+  
+  # Determine number of states
+  if nstates == 0
+    nstates = coeffs isa AbstractMatrix ? size(coeffs, 2) : 1
+  end
+  
+  if nstates == 1
+    # Single state
+    coeffs_vec = coeffs isa AbstractMatrix ? coeffs[:, 1] : coeffs
+    dump_determinants(EC, dets, coeffs_vec; state=1)
+  else
+    # Multi-state: write each state to separate file
+    dump_determinants_multistate(EC, dets, coeffs isa AbstractMatrix ? coeffs : reshape(coeffs, :, 1))
+  end
+  return
+end
+
+"""
+    try_fetch_starting_determinants(EC::ECInfo; OPattern=UInt64, nstates=1)
+
+Try to read determinants and CI coefficients from a TREXIO file for CIPHI restart.
+
+The logic follows CC amplitude restart:
+- If `wf.start` is not empty: read from `wf.start` file(s)
+- If `wf.start` is empty: try to read from `wf.dump` file(s)
+
+For multi-state, reads from separate files per TREXIO standard.
+
+Returns `(dets, coeffs, success::Bool)`.
+"""
+function try_fetch_starting_determinants(EC::ECInfo; OPattern::Type=UInt64, nstates::Int=1)
+  use_start = EC.options.wf.start != ""
+  
+  # Check if ground state determinants exist
+  if !has_determinants(EC; start=use_start, state=1)
+    return SimpleDeterminant{OPattern}[], zeros(Float64, 0, nstates), false
+  end
+  
+  if nstates == 1
+    dets, coeffs = fetch_determinants(EC; start=use_start, OPattern=OPattern, state=1)
+    return dets, reshape(coeffs, :, 1), true
+  else
+    # Multi-state: read from separate files
+    dets_gs, coeffs_gs = fetch_determinants(EC; start=use_start, OPattern=OPattern, state=1)
+    ndets = length(dets_gs)
+    coeffs_matrix = zeros(Float64, ndets, nstates)
+    coeffs_matrix[:, 1] = coeffs_gs
+    
+    for state in 2:nstates
+      if has_determinants(EC; start=use_start, state=state)
+        dets_s, coeffs_s = fetch_determinants(EC; start=use_start, OPattern=OPattern, state=state)
+        if length(dets_s) == ndets
+          coeffs_matrix[:, state] = coeffs_s
+        else
+          @warn "State $state has different number of determinants ($(length(dets_s)) vs $ndets)"
+        end
+      else
+        @warn "State $state determinants not found"
+      end
+    end
+    
+    return dets_gs, coeffs_matrix, true
+  end
+end
+
+"""
+    try_fetch_restricted_starting_amplitudes(EC::ECInfo)
+
+  Try to read and project restricted amplitudes from a TREXIO file.
+
+  The logic is:
+  - If `wf.start` is not empty: read amplitudes, MOs, and basis from `wf.start`, 
+    then project amplitudes to the current MO basis (obtained via `fetch_orbitals` from `wf.dump`).
+  - If `wf.start` is empty: try to read amplitudes from `wf.dump` (no projection needed).
+
+  The occupied space projection rank is checked and a warning is printed if not full rank.
+
+  Returns `(T1, T2, success::Bool)` for closed-shell case.
+"""
+function try_fetch_restricted_starting_amplitudes(EC::ECInfo)
+  # Determine whether to use wf.start file
+  use_start = EC.options.wf.start != ""
+  
+  # Check if amplitudes exist
+  if !has_amplitudes(EC; unrestricted=false, start=use_start)
+    return empty_restricted_amplitudes(EC)
+  end
+  
+  # Read orbitals and orbital classes from source file (start or dump)
+  cMO_old, type_old, basis_old = fetch_orbitals(EC; start=use_start)
+  classes_old = use_start ? fetch_orbital_classes(EC; start=true) : (String[], String[])
+  
+  # Get target orbitals and classes from dump file (or same file if not using start)
+  use_projection = false
+  if use_start
+    if has_dumpfile(EC)
+      cMO_new, type_new, current_basis = fetch_orbitals(EC)
+      classes_new = fetch_orbital_classes(EC)
+      use_projection = true
+    end
+  else
+    # Same file - project onto current basis (in case orbitals were modified)
+    if !isempty(EC.system)
+      current_basis = generate_basis(EC, "ao")
+      cMO_new = project_onto_basis(cMO_old, basis_old, current_basis; check=true)
+      use_projection = true
+    end
+    classes_new = (String[], String[])
+  end
+  
+  # Fetch amplitudes
+  T1_old, T2_old = fetch_restricted_amplitudes(EC; start=use_start)
+  
+  if length(T1_old) == 0 && length(T2_old) == 0
+    return empty_restricted_amplitudes(EC)
+  end
+ 
+  if !use_projection
+    # No projection needed, return as-is
+    return (T1_old, T2_old, true)
+  end 
+  # Project amplitudes
+  T1, T2 = project_amplitudes(EC, T1_old, T2_old, cMO_old, cMO_new, basis_old, current_basis;
+                               classes_old=classes_old, classes_new=classes_new)
+  return (T1, T2, true)
+end
+
+"""
+    try_fetch_unrestricted_starting_amplitudes(EC::ECInfo)
+
+  Try to read and project unrestricted amplitudes from a TREXIO file.
+
+  The logic is:
+  - If `wf.start` is not empty: read amplitudes, MOs, and basis from `wf.start`, 
+    then project amplitudes to the current MO basis (obtained via `fetch_orbitals` from `wf.dump`).
+  - If `wf.start` is empty: try to read amplitudes from `wf.dump` (no projection needed).
+
+  The occupied space projection rank is checked and a warning is printed if not full rank.
+
+  Returns `(T1a, T1b, T2a, T2b, T2ab, success::Bool)` for unrestricted case.
+"""
+function try_fetch_unrestricted_starting_amplitudes(EC::ECInfo)
+  # Determine whether to use wf.start file
+  use_start = EC.options.wf.start != ""
+  
+  # Check if amplitudes exist
+  if !has_amplitudes(EC; unrestricted=true, start=use_start)
+    return empty_unrestricted_amplitudes(EC)
+  end
+  
+  # Read orbitals, classes, and occupations from source file (start or dump)
+  cMO_old, type_old, basis_old = fetch_orbitals(EC; start=use_start)
+  classes_old = use_start ? fetch_orbital_classes(EC; start=true) : (String[], String[])
+  occupations_old = use_start ? fetch_orbital_occupations(EC, "mo"; start=true) : (Float64[], Float64[])
+  
+  # Get target orbitals, classes, and occupations from dump file (or same file if not using start)
+  use_projection = false
+  occupations_new = (Float64[], Float64[])
+  if use_start
+    if has_dumpfile(EC)
+      cMO_new, type_new, current_basis = fetch_orbitals(EC)
+      classes_new = fetch_orbital_classes(EC)
+      occupations_new = fetch_orbital_occupations(EC, "mo")
+      use_projection = true
+    end
+  else
+    # Same file - project onto current basis (in case orbitals were modified)
+    if !isempty(EC.system)
+      current_basis = generate_basis(EC, "ao")
+      cMO_new = project_onto_basis(cMO_old, basis_old, current_basis; check=true)
+      use_projection = true
+    end
+    classes_new = (String[], String[])
+  end
+  
+  # Fetch amplitudes
+  T1a_old, T1b_old, T2a_old, T2b_old, T2ab_old = fetch_unrestricted_amplitudes(EC; start=use_start)
+  
+  if length(T1a_old) == 0 && length(T2a_old) == 0 && length(T2ab_old) == 0
+    return empty_unrestricted_amplitudes(EC)
+  end
+  if !use_projection
+    # No projection needed, return as-is
+    return (T1a_old, T1b_old, T2a_old, T2b_old, T2ab_old, true)
+  end 
+  # Project amplitudes using occupations for reliable occ/virt determination
+  T1a, T1b, T2a, T2b, T2ab = project_amplitudes(EC, T1a_old, T1b_old, T2a_old, T2b_old, T2ab_old,
+                                                 cMO_old, cMO_new, basis_old, current_basis;
+                                                 classes_old=classes_old, classes_new=classes_new,
+                                                 occupations_old=occupations_old, occupations_new=occupations_new)
+  return (T1a, T1b, T2a, T2b, T2ab, true)
+end
+
+"""
+    empty_restricted_amplitudes(EC::ECInfo)
+
+  Return empty restricted amplitudes of the correct size.
+
+  Returns `(T1, T2, false)` where T1 and T2 are zero arrays.
+"""
+function empty_restricted_amplitudes(EC::ECInfo)
+  SP = EC.space
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  return (zeros(nvirt, nocc), zeros(nvirt, nvirt, nocc, nocc), false)
+end
+
+"""
+    empty_unrestricted_amplitudes(EC::ECInfo)
+
+  Return empty unrestricted amplitudes of the correct size.
+
+  Returns `(T1a, T1b, T2a, T2b, T2ab, false)` where all arrays are zero.
+"""
+function empty_unrestricted_amplitudes(EC::ECInfo)
+  SP = EC.space
+  nocc_a = length(SP['o'])
+  nocc_b = length(SP['O'])
+  nvirt_a = length(SP['v'])
+  nvirt_b = length(SP['V'])
+  return (zeros(nvirt_a, nocc_a), zeros(nvirt_b, nocc_b),
+          zeros(nvirt_a, nvirt_a, nocc_a, nocc_a),
+          zeros(nvirt_b, nvirt_b, nocc_b, nocc_b),
+          zeros(nvirt_a, nvirt_b, nocc_a, nocc_b), false)
+end
+
 end # module
diff --git a/src/cc/df_lt_mp2.jl b/src/cc/df_lt_mp2.jl
new file mode 100644
index 00000000..ebb8dd69
--- /dev/null
+++ b/src/cc/df_lt_mp2.jl
@@ -0,0 +1,119 @@
+"""
+    calc_df_lt_sos_mp2(EC::ECInfo)
+
+  Perform density-fitted Laplace-transformed SOS MP2 calculation.
+
+  Args:
+    EC: ECInfo object
+
+  Returns:
+    OutDict with keys "E", "ESS", "EOS", "EO" for MP2 correlation energy, SS, OS, and O contributions.
+"""
+function calc_df_lt_sos_mp2(EC::ECInfo)
+  t1 = time_ns()
+  print_info("DF-LT-SOS-MP2")
+  SP = EC.space
+  cMO = load_orbitals(EC)
+  if !is_restricted(cMO) || SP['o'] != SP['O']
+    error("Unrestricted orbitals not supported in DF-LT-SOS-MP2.")
+  end
+  c_Am = cMO[1]
+  nA = size(c_Am, 1)
+  c_Ao = c_Am[:,SP['o']]
+  c_Av = c_Am[:,SP['v']]
+  nocc = length(SP['o'])
+  nvir = length(SP['v'])
+  eps = load1idx(EC, "e_m")
+  ϵo = eps[SP['o']]
+  ϵv = eps[SP['v']]
+  w_laplace, t_laplace = get_laplace_quadrature(ϵo, ϵv, EC.options.laplace.npoints, 
+                                                algo=EC.options.laplace.algo)
+
+  C_PL = load2idx(EC, "C_PL")
+  nP, nL = size(C_PL)
+  voP = zeros(nvir, nocc, nP)
+  bao = generate_basis(EC, "ao")
+  bfit = generate_basis(EC, "mpfit")
+  Pbatches = BasisBatcher(bao, bfit)
+  maxP = max_batch_length(Pbatches)
+  PBlks = get_spaceblocks(1:nP)
+  maxP1 = maximum(length, PBlks)
+  lenbuf = auto_calc_buffer_length4calc_df_lt_sos_mp2(nocc, nvir, nA, nL, nP, maxP, maxP1)
+  lencbuf = buffer_size_3idx(Pbatches)
+  @buffer buf(lenbuf) begin
+  # @print_buffer_usage buf begin
+  @buffer cbuf(Cdouble, lencbuf) begin
+  for Pblk in Pbatches
+    P = range(Pblk)
+    lenP = length(P)
+    oAP = alloc!(buf, nocc, nA, lenP)
+    AAP = alloc!(buf, nA, nA, lenP)
+    eri_2e3idx!(AAP, cbuf, Pblk)
+    @mtensor oAP[i,ν,P] = c_Ao[μ,i] * AAP[μ,ν,P]
+    drop!(buf, AAP)
+    v!voP = @mview voP[:,:,P]
+    @mtensor v!voP[a,i,P] = c_Av[ν,a] * oAP[i,ν,P]
+    drop!(buf, oAP)
+  end
+  end #cbuf buffer
+  t1 = print_time(EC, t1, "DF-LT-SOS-MP2: 3-index integrals", 1)
+  # transform the integrals with Laplace points and add to OS energy
+  EMP2OS = 0.0
+  for q in eachindex(t_laplace)
+    tq = t_laplace[q]
+    wq = w_laplace[q]
+    VT = zeros(nL, nL)
+    for P in PBlks
+      lenP1 = length(P)
+      VT_PP = alloc!(buf, nP, lenP1)
+      TvoP = alloc!(buf, nvir, nocc, lenP1)
+      v!voP = @mview voP[:,:,P]
+      for a in 1:nvir, i in 1:nocc
+        fac = exp(-tq * (ϵv[a] - ϵo[i]))
+        for P in 1:lenP1
+          TvoP[a,i,P] = v!voP[a,i,P] * fac
+        end
+      end
+      @mtensor VT_PP[Q,P] = voP[a,i,Q] * TvoP[a,i,P]
+      drop!(buf, TvoP) 
+      VT_LP = alloc!(buf, nL, lenP1)
+      @mtensor VT_LP[L,P] = VT_PP[Q,P] * C_PL[Q,L]
+      M_PL = alloc!(buf, lenP1, nL)
+      M_PL .= @view C_PL[P,:]
+      @mtensor VT[L,K] += VT_LP[L,P] * M_PL[P,K] 
+      drop!(buf, VT_PP, VT_LP, M_PL)
+    end
+    @mtensor EMP2OS += wq * VT[L,K] * VT[L,K]
+  end
+  t1 = print_time(EC, t1, "energy calculation", 1)
+  # end # print_buffer_usage
+  end # buf buffer
+  EMP2SS = 0.0
+  ESOSMP2 = EMP2OS * EC.options.cc.mp2_sosfac
+  return OutDict("E"=>ESOSMP2, "ESS"=>EMP2SS, "EOS"=>EMP2OS, "EO"=>0.0)
+end
+
+# Function to calculate length for buffer(s) buf
+# autogenerated by @print_buffer_usage
+function auto_calc_buffer_length4calc_df_lt_sos_mp2(nocc, nvir, nA, nL, nP, lenP, lenP1)
+    buf = [0, 0]
+    begin
+        begin
+            oAP = pseudo_alloc!(buf, nocc, nA, lenP)
+            AAP = pseudo_alloc!(buf, nA, nA, lenP)
+            pseudo_drop!(buf, AAP)
+            pseudo_drop!(buf, oAP)
+        end
+    end
+    begin
+        begin
+            VT_PP = pseudo_alloc!(buf, nP, lenP1)
+            TvoP = pseudo_alloc!(buf, nvir, nocc, lenP1)
+            pseudo_drop!(buf, TvoP)
+            VT_LP = pseudo_alloc!(buf, nL, lenP1)
+            M_PL = pseudo_alloc!(buf, lenP1, nL)
+            pseudo_drop!(buf, VT_PP, VT_LP, M_PL)
+        end
+    end
+    return buf[2]
+end
\ No newline at end of file
diff --git a/src/cc/dfcc.jl b/src/cc/dfcc.jl
index 1d341360..869e3221 100644
--- a/src/cc/dfcc.jl
+++ b/src/cc/dfcc.jl
@@ -19,10 +19,12 @@ using ..ElemCo.OrbTools
 using ..ElemCo.DFTools
 using ..ElemCo.CCTools
 using ..ElemCo.DIIS
+using ..ElemCo.LaplaceQuadrature
 
 export calc_dressed_3idx, save_pseudodressed_3idx, calc_svd_dc
-export calc_dfmp2
+export calc_dfmp2, calc_df_lt_sos_mp2
 include("dfmp2.jl")
+include("df_lt_mp2.jl")
 
 """
     get_ssv_osvˣˣ(EC::ECInfo)
@@ -398,7 +400,7 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # TODO: add shifted Laplace transform!
   mmLfile, mmL = mmap3idx(EC, "mmL")
   nL = size(mmL, 3)
-  tol2 = sqrt(EC.options.cc.ampsvdtol)*EC.options.cc.ampsvdfac
+  tol2 = sqrt(EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac)
   voL = mmL[SP['v'],SP['o'],:]
   shifti = EC.options.cc.deco_ishiftp
   fullEMP2 = calc_MP2_from_3idx(EC, voL, shifti)
@@ -417,8 +419,31 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
     end
     save!(EC, "T_vvoo", T2)
     T2 = nothing
+    T1 = try2start_singles(EC)
+    if length(T1) != 0
+      save!(EC, "T_vo", T1)
+      T1 = nothing
+    end
+  end
+  
+  ϵo, ϵv = orbital_energies(EC)
+  w_laplace, t_laplace = get_laplace_quadrature(ϵo, ϵv, EC.options.laplace.npoints,
+                                                algo=EC.options.laplace.algo)
+  # println(w_laplace)
+  # println(t_laplace)
+  TvoL = zeros(nvirt, nocc, nL*length(t_laplace))
+  for q in eachindex(t_laplace)
+    tq = t_laplace[q]
+    wq = w_laplace[q]
+    for a in 1:nvirt, i in 1:nocc
+      fac = sqrt(abs(wq)) * exp(-tq * (ϵv[a] - ϵo[i]))
+      for L in 1:nL
+        TvoL[a,i,L+((q-1)*nL)] = voL[a,i,L] * fac
+      end
+    end
   end
-  UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+  UaiX = svd_decompose(reshape(TvoL, (nvirt*nocc,nL*length(t_laplace))), nvirt, nocc, tol2)
+  # UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
   t1 = print_time(EC, t1, "SVD decomposition", 2)
   # UaiX = calc_3idx_svd_decomposition(EC, voL, tol2) 
   ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
@@ -427,7 +452,6 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # calculate half-decomposed imaginary-shifted MP2 amplitudes 
   # T^i_{aX} = -v_{aX}^{i} * (ϵ_a - ϵ_i + ϵ_X)/((ϵ_a - ϵ_i - ϵ_X)^2 + ω)
   # TODO: use a better method than MP2
-  ϵo, ϵv = orbital_energies(EC)
   for I ∈ CartesianIndices(voX)
     a,i,X = Tuple(I)
     den = ϵX[X] + ϵv[a] - ϵo[i]
@@ -1076,11 +1100,20 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   t1 = print_time(EC, t1, "intermediates", 2)
 
   if EC.options.cc.use_full_t2
-    T2 = load4idx(EC,"T_vvoo")
-    return svd_dc_iterations!(T1, T2, EC, methodname)
+    T2 = load4idx(EC, "T_vvoo")
+    En = svd_dc_iterations!(T1, T2, EC, methodname)
+    save!(EC, "T_vvoo", T2)
+    if length(T1) > 0
+      save!(EC, "T_vo", T1)
+    end
+    return En
   else
-    T2 = load2idx(EC,"T_XX")
+    T2 = load2idx(EC, "T_XX")
     Eh = svd_dc_iterations!(T1, T2, EC, methodname)
+    save!(EC, "T_XX", T2)
+    if length(T1) > 0
+      save!(EC, "T_vo", T1)
+    end
     # ΔMP2 correction
     push!(Eh, "E-correction"=>(fullEMP2["E"] - Eh["SVD-MP2"],"ΔMP2 correction"))
     return Eh
@@ -1117,9 +1150,9 @@ function svd_dc_iterations!(T1, T2, EC::ECInfo, methodname)
     if length(T1) > 0
       NormT1 = calc_singles_norm(T1)
       NormR1 = calc_singles_norm(R1)
-      T1 += update_singles(EC, R1)
+      T1 .+= update_singles(EC, R1)
     end
-    T2 += update_deco_doubles(EC, R2)
+    T2 .+= update_deco_doubles(EC, R2)
     t1 = print_time(EC,t1,"update amplitudes",2)
     perform!(diis, (T1,T2), (R1,R2))
     t1 = print_time(EC,t1,"DIIS",2)
diff --git a/src/cc/dfmp2.jl b/src/cc/dfmp2.jl
index 2ecb9416..d148ca79 100644
--- a/src/cc/dfmp2.jl
+++ b/src/cc/dfmp2.jl
@@ -16,7 +16,7 @@ function calc_dfmp2(EC::ECInfo)
   print_info("DF-MP2")
   savet2 = !isempty(EC.options.cc.save)
   SP = EC.space
-  cMO = load_orbitals(EC, EC.options.wf.orb)
+  cMO = load_orbitals(EC)
   if !is_restricted(cMO) || SP['o'] != SP['O']
     error("Unrestricted orbitals not supported in DF-MP2. Call DF-UMP instead.")
   end
diff --git a/src/cc/dmrg.jl b/src/cc/dmrg.jl
index 434b7d37..779e5ebd 100644
--- a/src/cc/dmrg.jl
+++ b/src/cc/dmrg.jl
@@ -17,15 +17,27 @@ fcidump = "h2o.fcidump"
 """
 module DMRG
 using ..ElemCo.Utils
-export calc_dmrg
+using ..ElemCo.ECInfos
+export calc_dmrg, calc_dmrg_dispatch
+
+function calc_dmrg_dispatch(EC)
+  ext = Base.get_extension(@__MODULE__, :DmrgExt)
+  if isnothing(ext)
+    return calc_dmrg()
+  else
+    return ext.calc_dmrg(EC)::OutDict
+  end
+end
 
 """
-    calc_dmrg
+    calc_dmrg() -> OutDict
 
-  Perform DMRG calculation
+  Perform DMRG calculation.
+  Requires ITensors.jl and ITensorMPS.jl packages to be loaded.
 """
 function calc_dmrg()
-  warn("For DMRG calculations, please load ITensors.jl and ITensorMPS.jl packages.", true)
+  warnerror("For DMRG calculations, please load ITensors.jl and ITensorMPS.jl packages.", true)
+  return OutDict()
 end
 
 end # module DMRG
diff --git a/src/cc/ccdriver.jl b/src/cc/drivers.jl
similarity index 67%
rename from src/cc/ccdriver.jl
rename to src/cc/drivers.jl
index dc89d1c3..547a05c2 100644
--- a/src/cc/ccdriver.jl
+++ b/src/cc/drivers.jl
@@ -1,9 +1,9 @@
 """
-    CCDriver
+    Drivers
 
-Module for coupled-cluster drivers.
+Module for methods drivers (ccdriver, dfccdriver, etc).
 """
-module CCDriver
+module Drivers
 using ..ElemCo.Outputs
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
@@ -18,8 +18,10 @@ using ..ElemCo.DMRG
 using ..ElemCo.DFCoupledCluster
 using ..ElemCo.FciDumps
 using ..ElemCo.OrbTools
+using ..ElemCo.FCI
+using ..ElemCo.EOM
 
-export ccdriver, dfccdriver
+export ccdriver, dfccdriver, fcidriver, extrapolate
 
 """ 
     ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-")
@@ -59,7 +61,7 @@ function ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-")
   elseif ecmethod.theory == "DMRG"
     energies = eval_dmrg_groundstate(EC, energies)
     t1 = print_time(EC, t1, "DMRG", 1)
-  else
+  elseif ecmethod.exclevel[2] != :none
     energies = eval_cc_groundstate(EC, ecmethod, energies)
     t1 = print_time(EC, t1, "ground state CC", 1)
   end
@@ -68,6 +70,12 @@ function ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-")
     calc_lm_cc(EC, ecmethod)
     t1 = print_time(EC, t1, "CC Lagrange multipliers", 1)
   end
+
+  if has_prefix(ecmethod, "EOM")
+    calc_eom(EC, ecmethod)
+    t1 = print_time(EC, t1, "EOM", 1)
+  end
+
   delete_temporary_files!(EC)
   draw_endline()
   # restore occs
@@ -100,26 +108,77 @@ function dfccdriver(EC::ECInfo, method)
   closed_shell_method = checkset_unrestricted_closedshell!(ecmethod, closed_shell, unrestricted_orbs)
 
   main_name = method_name(ecmethod)
-  if has_prefix(ecmethod, "SVD")
+  
+  if has_prefix(ecmethod, "SVD") 
     @assert ecmethod.exclevel[3] == :none "Only doubles SVD DF at this point!"
     if !closed_shell_method
       error("Only closed-shell SVD methods implemented!")
     end
+    if has_prefix(ecmethod, "EOM")
+      save_use_full_t2 = EC.options.cc.use_full_t2
+      EC.options.cc.use_full_t2 = true
+      save_project_vovo_t2 = EC.options.cc.project_vovo_t2
+      EC.options.cc.project_vovo_t2 = 1
+      if !save_use_full_t2 || save_project_vovo_t2 != 1
+        warnerror("SVD-EOM-DCSD requires `cc.use_full_t2=true` and `cc.project_vovo_t2=1`!")
+      end 
+    end
+    methodname = "SVD-"*root_name
     ECC = calc_svd_dc(EC, ecmethod)
-    energies = output_energy(EC, ECC, energies, main_name)
-  elseif root_name == "MP2"
-    ECC = calc_dfmp2(EC)
-    energies = output_energy(EC, ECC, energies, main_name)
+    energies = output_energy(EC, ECC, energies, methodname)
+  elseif root_name == "MP2" 
+    if has_prefix(ecmethod, "SOS")
+      ECC = calc_df_lt_sos_mp2(EC)
+      energies = output_energy(EC, ECC, energies, main_name)
+    else
+      ECC = calc_dfmp2(EC)
+      energies = output_energy(EC, ECC, energies, main_name)
+    end
+  elseif root_name == "CCS"
   else
     error("$main_name DF method not implemented!")
   end
 
+  if has_prefix(ecmethod, "EOM")
+    if has_prefix(ecmethod, "SVD")
+      calc_svd_eom(EC, ecmethod)
+      t1 = print_time(EC, t1, "SVD", 1)
+      EC.options.cc.use_full_t2 = save_use_full_t2
+      EC.options.cc.project_vovo_t2 = save_project_vovo_t2
+    else
+      calc_df_eom(EC, ecmethod)
+      t1 = print_time(EC, t1, "DF-EOM", 1)      
+    end
+  end
+
   delete_temporary_files!(EC)
   restore_space!(EC, space_save)
   draw_endline()
   return energies
 end
 
+function fcidriver(EC::ECInfo; occa="-", occb="-", ciphi=false)
+  t1 = time_ns()
+  save_occs = check_occs(EC, occa, occb)
+  setup_space_fd!(EC)
+  closed_shell = is_closed_shell(EC)
+
+  energies = OutDict()
+  energies = eval_hf_energy(EC, energies, closed_shell)
+  # t1 = print_time(EC, t1, "HF energy", 1)
+
+  E_FCI = eval_fci(EC, energies["HF"]; ciphi=ciphi)
+  method = ciphi ? "CIPHI" : "FCI"
+  energies = output_energy(EC, E_FCI, energies, method)
+  t1 = print_time(EC, t1, method, 1)
+
+  delete_temporary_files!(EC)
+  draw_endline()
+  # restore occs
+  EC.options.wf.occa, EC.options.wf.occb = save_occs
+  return energies
+end
+
 function save_last_amplitudes(EC::ECInfo, method::ECMethod)
   if is_unrestricted(method) || has_prefix(method, "R")
     if method.exclevel[1] != :none
@@ -180,16 +239,25 @@ end
   Evaluate the Hartree-Fock energy for the integrals in `EC.fd`.
   Return the updated `energies::OutDict` with the Hartree-Fock energy (field `HF`).
 """
-function eval_hf_energy(EC::ECInfo, energies::OutDict, closed_shell)
+function eval_hf_energy(EC::ECInfo, energies::OutDict, closed_shell; rotated=false)
   t1 = time_ns()
-  calc_fock_matrix(EC, closed_shell)
-  EHF = calc_HF_energy(EC, closed_shell)
+  if !rotated
+    calc_fock_matrix(EC, closed_shell)
+    EHF = calc_HF_energy(EC, closed_shell)
+  else
+    EHF = calc_rotated_HF_energy(EC, closed_shell)
+  end
   hfname = closed_shell ? "HF" : "UHF"
   output_E_method(EHF, hfname, "energy:")
   t1 = print_time(EC, t1, "$hfname energy", 1)
   println()
   flush_output()
-  return merge(energies, "HF"=>(EHF, "$hfname energy"))
+  if !rotated
+    energies = merge(energies, "HF"=>(EHF, "$hfname energy"))
+  else
+    energies = merge(energies, "HF(rotated)"=>(EHF, "$hfname energy"))
+  end
+  return energies
 end
 
 """
@@ -226,6 +294,9 @@ end
 function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print=true)
   enecor = En["E"]
   enetot = En["E"]+energies["HF"]
+  if haskey(energies, "HF(rotated)")
+    enetot = En["E"]+energies["HF(rotated)"]
+  end
   energies_out = copy(energies)
   if print
     output_E_method(enecor, mname, "correlation energy:")
@@ -241,6 +312,9 @@ function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print=
       println()
     end
     push!(energies_out, mname*"-correction" => (En["E-correction"], "correction to the correlation energy")) 
+    if haskey(En, "E-correction δ")
+      push!(energies_out, mname*"-correction δ" => (En["E-correction δ"], "uncertainty in the correction to the correlation energy")) 
+    end
   end
   if haskey(En, "Expect")
     enecor = En["Expect"]
@@ -273,6 +347,13 @@ function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print=
       push!(energies_out, "SCS-"*mname=>(enescs, "SCS-$mname energy"))
     end
   end
+
+  for (type, en, desc) in En
+    if startswith(type, "ω")
+      push!(energies_out, mname*type => (en, "$mname excitation energy $type"),
+                          type => (en, "$mname excitation energy $type"))
+    end
+  end
   push!(energies_out, mname*"c"=>(enecor, "$mname correlation energy"),
                       mname=>(enetot, "$mname total energy"),
                       "Ec"=>(enecor, "$mname correlation energy"),
@@ -359,6 +440,15 @@ function eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDic
   EHF = energies["HF"]
   main_name = method_name(ecmethod)
   ECC = calc_cc(EC, ECMethod(main_name))
+  if has_prefix(ecmethod, "O") && has_prefix(ecmethod, "QV")
+    closed_shell = is_closed_shell(EC)
+    if EC.options.cc.keepOQVorbitals
+      push!(energies, "HF(original)"=>(energies["HF"], "HF energy"))
+      energies = eval_hf_energy(EC, energies, closed_shell)
+    else
+      energies = eval_hf_energy(EC, energies, closed_shell; rotated=true)
+    end
+  end
   if has_prefix(ecmethod, "2D")
     energies = output_2d_energy(EC, ECC, energies, main_name)
   else
@@ -373,7 +463,7 @@ function eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDic
 
   if ecmethod.exclevel[3] ∈ [ :pert, :pertiter]
     if is_similarity_transformed(EC.fd) && !has_prefix(ecmethod, "Λ")
-      warn("Perturbative triples for similarity transformed Hamiltonians must be calculated
+      warnerror("Perturbative triples for similarity transformed Hamiltonians must be calculated
       with ΛCCSD(T) method! The error can be ignored by setting the option `cc.ignore_error=true`.",
       !EC.options.cc.ignore_error)
     end
@@ -402,6 +492,10 @@ end
 """
 function eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::OutDict)
   ecmethod0 = ECMethod("CCSD(T)")
+  if EC.options.cc.skip_pert_t
+    @assert !EC.options.cc.calc_t3_for_decomposition "`cc.calc_t3_for_decomposition` must be false when skipping perturbative (T) calculation!"
+    ecmethod0 = ECMethod("CCSD")
+  end
   if is_unrestricted(ecmethod) || has_prefix(ecmethod, "R")
     error("SVD-Triples only implemented for closed-shell methods!")
   end
@@ -417,14 +511,17 @@ function eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::OutDict)
   output_E_method(ECC["E"]+EHF, main_name, "total energy:      ")
   if haskey(ECC, "SVD-CCSD(T)")
     output_E_method(ECC["E"] - ECC["SVD-CCSD(T)"], "SVD-DC-CCSDT - SVD-CCSD(T):")
-    output_E_method(ECC["SVD-CCSD(T)"] - energies["CCSD(T)c"], "SVD-CCSD(T) - CCSD(T):")
-    ecorr = ECC["E"] - ECC["SVD-CCSD(T)"] + energies["CCSD(T)c"]
-    output_E_method(ecorr, "(T)-corrected SVD-DC-CCSDT", "correlation energy:")
-    output_E_method(ecorr + EHF, "(T)-corrected SVD-DC-CCSDT", "total energy:      ")
     energies = merge(energies, "SVD-CCSD(T)c"=>(ECC["SVD-CCSD(T)"], "SVD-CCSD(T) correlation energy"),
-                    "SVD-CCSD(T)"=>(ECC["SVD-CCSD(T)"]+EHF, "SVD-CCSD(T) total energy"),
+                    "SVD-CCSD(T)"=>(ECC["SVD-CCSD(T)"]+EHF, "SVD-CCSD(T) total energy"))
+    if haskey(energies, "CCSD(T)c")
+      output_E_method(ECC["SVD-CCSD(T)"] - energies["CCSD(T)c"], "SVD-CCSD(T) - CCSD(T):")
+      ecorr = ECC["E"] - ECC["SVD-CCSD(T)"] + energies["CCSD(T)c"]
+      output_E_method(ecorr, "(T)-corrected SVD-DC-CCSDT", "correlation energy:")
+      output_E_method(ecorr + EHF, "(T)-corrected SVD-DC-CCSDT", "total energy:      ")
+      energies = merge(energies, 
                     main_name*"+c"=>(ecorr, "$main_name correlation energy with SVD-CCSD(T) correction"),
                     main_name*"+"=>(ecorr+EHF, "$main_name total energy with SVD-CCSD(T) correction"))
+    end
   end
   t1 = print_time(EC, t1,"SVD-T",1)
   println()
@@ -444,7 +541,7 @@ end
 """
 function eval_df_mo_integrals(EC::ECInfo, energies::OutDict; save3idx=true)
   t1 = time_ns()
-  cMO = load_orbitals(EC, EC.options.wf.orb)
+  cMO = load_orbitals(EC)
   unrestricted = !is_restricted(cMO)
   ERef = generate_DF_integrals(EC, cMO; save3idx)
   t1 = print_time(EC, t1, "generate DF integrals", 2)
@@ -454,6 +551,89 @@ function eval_df_mo_integrals(EC::ECInfo, energies::OutDict; save3idx=true)
   return merge(energies, "HF"=>(ERef,"Reference energy")), unrestricted
 end
 
+function eval_fci(EC::ECInfo, ref_energy; ciphi=false)
+  t1 = time_ns()
+  # Create basic FCI setup
+  norb = length(EC.space[':'])
+  nalpha = length(EC.space['o'])
+  nbeta = length(EC.space['O'])
+  ms2 = nalpha - nbeta
+  nelec = nalpha + nbeta
+  simtra = is_similarity_transformed(EC.fd)
+  fdump = QFDump(norb, nelec, ms2=ms2, uhf=EC.fd.uhf, simtra=simtra)
+  fdump.int0 = EC.fd.int0
+  if EC.fd.uhf
+    fdump.int1a = EC.fd.int1a
+    fdump.int1b = EC.fd.int1b
+    fdump.int2aa = ints2(EC, "mmmm")
+    fdump.int2bb = ints2(EC, "MMMM")
+    fdump.int2ab = ints2(EC, "mMmM")
+  else
+    fdump.int1 = EC.fd.int1
+    fdump.int2 = ints2(EC, "mmmm")
+
+    # fdump.int1 = permutedims(EC.fd.int1, (2,1))
+    # fdump.int2 = permutedims(ints2(EC, "mmmm"), (3,4,1,2))
+  end
+  
+  # Branch: Use lightweight CIPHIContext for CIPHI, full FCIContext for FCI
+  if ciphi
+    println("Setting up CIPHI (lightweight context)..."); flush(stdout)
+    
+    # Check for starting determinants from previous calculation
+    nstates = EC.options.ciphi.nstates
+    
+    if norb < 64
+      ciphi_ctx = CIPHIContext{UInt64}(fdump, EC.options.ciphi; occa=EC.space['o'], occb=EC.space['O'])
+      start_dets, start_coeffs, has_start = try_fetch_starting_determinants(EC; OPattern=UInt64, nstates=nstates)
+      initial_dets = has_start ? start_dets : nothing
+      initial_coeffs = has_start ? start_coeffs : nothing
+      E_CIPHI, coefs, dets, pt2 = run_ciphi!(ciphi_ctx; initial_dets=initial_dets, initial_coeffs=initial_coeffs)
+    elseif norb < 128
+      ciphi_ctx = CIPHIContext{UInt128}(fdump, EC.options.ciphi; occa=EC.space['o'], occb=EC.space['O'])
+      start_dets, start_coeffs, has_start = try_fetch_starting_determinants(EC; OPattern=UInt128, nstates=nstates)
+      initial_dets = has_start ? start_dets : nothing
+      initial_coeffs = has_start ? start_coeffs : nothing
+      E_CIPHI, coefs, dets, pt2 = run_ciphi!(ciphi_ctx; initial_dets=initial_dets, initial_coeffs=initial_coeffs)
+    else
+      error("CIPHIContext only implemented for norb < 128 at this point!")
+    end
+    t1 = print_time(EC, t1, "CIPHI", 1)
+    Egs = E_CIPHI[1]
+    energies = OutDict()
+    for i = 1:length(E_CIPHI)-1
+      energies["ω$i"] = E_CIPHI[i+1] - Egs
+      if EC.options.ciphi.compute_pt2
+        energies["ω$i+pt2"] = E_CIPHI[i+1] + pt2[i+1][1] - Egs - pt2[1][1]
+        energies["ω$(i)δpt2"] = pt2[i+1][2]
+      end
+    end
+    if EC.options.ciphi.compute_pt2
+      push!(energies, "E-correction" => pt2[1][1])
+      push!(energies, "E-correction δ" => pt2[1][2])
+    end
+    # Store determinants if wf.store is set
+    nstates = length(E_CIPHI)
+    dump_wavefunction_with_determinants!(EC, dets, coefs; nstates=nstates)
+    return merge(energies, "E" => Egs - ref_energy)
+  else
+    println("Setting up FCI..."); flush(stdout)
+    if is_similarity_transformed(EC.fd)
+      error("FCI not implemented for similarity transformed Hamiltonians!")
+    end
+    fci_ctx = FCIContext(fdump, EC.options.fci; occa=EC.space['o'], occb=EC.space['O'])
+    println("FCI context setup complete."); flush(stdout)
+    E_FCI = run_fci!(fci_ctx)
+    t1 = print_time(EC, t1, "FCI", 1)
+    Egs = E_FCI[1]
+    energies = OutDict()
+    for i = 1:length(E_FCI)-1
+      energies["ω$i"] = E_FCI[i+1] - Egs
+    end
+    return merge(energies, "E" => Egs - ref_energy)
+  end
+end
+
 """
     eval_dmrg_groundstate(EC::ECInfo, energies::OutDict)
 
@@ -464,15 +644,39 @@ end
 """
 function eval_dmrg_groundstate(EC::ECInfo, energies::OutDict)
   t1 = time_ns()
-  ext = Base.get_extension(@__MODULE__, :DmrgExt)
-  if isnothing(ext)
-    ECC = calc_dmrg()
-  else
-    ECC = ext.calc_dmrg(EC)
-  end
+  ECC = calc_dmrg_dispatch(EC)
   energies = output_energy(EC, ECC, energies, "DMRG")
   t1 = print_time(EC, t1,"DMRG",1)
   return energies
 end
 
+"""
+    extrapolate(energies1::OutDict, energies2::OutDict)
+
+  Extrapolate energies using two sets of energies with corresponding corrections.
+
+  The keys with suffix `"-correction"` are used for extrapolation.
+  Return a new `OutDict` with the extrapolated energies.
+  Extrapolation is done to the limit where the correction goes to zero.
+"""
+function extrapolate(energies1::OutDict, energies2::OutDict)
+  extrapolated_energies = OutDict()
+  for (key, val, desc) in energies1
+    if endswith(key, "-correction")
+      name = replace(key, "-correction"=>"")
+      if haskey(energies2, key) && haskey(energies1, name) && haskey(energies2, name)
+        e1 = energies1[name]
+        e2 = energies2[name]
+        c1 = val
+        c2 = energies2[key]
+        eex = (e2 * c1 - e1 * c2) / (c1 - c2)
+        d1 = energies1(name)
+        push!(extrapolated_energies, name => (eex, d1*" (extrapolated)"))
+      end
+    end
+  end
+  return extrapolated_energies
+end
+
+
 end #module
diff --git a/src/cc/laplace.jl b/src/cc/laplace.jl
new file mode 100644
index 00000000..c014344b
--- /dev/null
+++ b/src/cc/laplace.jl
@@ -0,0 +1,825 @@
+
+"""
+    LaplaceQuadrature module
+
+This module provides functions to compute Laplace quadrature points and weights
+for MP2 calculations using the minimax (Remez) algorithm, as described by Takatsuka et al. in J. Chem. Phys. 129, 044112 (2008)
+or using the Häser-Almlöf simplex method.
+
+It includes functions for both unweighted and weighted Laplace quadrature, where the latter uses a distribution function to improve accuracy.
+"""
+module LaplaceQuadrature
+using LinearAlgebra
+export get_laplace_quadrature, get_laplace_quadrature_simplex
+
+const LAPLACE_LIB = joinpath(@__DIR__, "..", "..", "lib", "laplace_points")
+
+const Scalar = Float64
+
+"""
+    calc_laplace_points(emin, emax, npoints::Int)
+
+Compute Laplace quadrature points and weights for Laplace MP2 using the minimax (Remez) algorithm
+from Takatsuka et al., J. Chem. Phys. 129, 044112 (2008).
+Returns (weights, points).
+"""
+function calc_laplace_points(emin, emax, npoints::Int)
+  # Initial guess for t and w from table
+  R = Scalar(emax)/Scalar(emin)
+  t, w, Rtab = get_initial_laplace(npoints, R, LAPLACE_LIB)
+
+  tol = Scalar(1e-8)
+  tol_zero = Scalar(1e-10)
+  tol_newton = Scalar(1e-10)
+
+  Eta(x) = sum(w[k]*exp(-t[k]*x) for k=1:npoints) - 1/x
+  d_Eta_dpoints(x,t_q,w_q) = -x * w_q * exp(-t_q * x)
+  d_Eta_dweights(x,t_q) = exp(-t_q*x)
+  d_Eta_dx(x) = - sum(t[k]*w[k]*exp(-t[k]*x) for k=1:npoints) + 1/(x^2)
+
+  #evaluate Eta(x_i) + Eta(x_(i+1))
+  gradient(xi1,xi2) = Eta(xi1) + Eta(xi2)
+
+  #starting guess for extrema in interval 1,R 
+  #x_extrema_list = [cos((pi*(j-1))/(2*npoints)) *(R-1)/2 + (R+1)/2 for j in 1:(2*npoints+1)]
+  x_extrema_list =  determine_nodal_points(d_Eta_dx, R, tol_zero)
+
+  if length(x_extrema_list) < 2*npoints-1
+    println("ATTENTION! Not enough extrema for the initial R value 
+    probably since for this pointnumber no smaller R is tabulated as a starting guess.")
+    x_extrema_list =  determine_nodal_points(d_Eta_dx, Rtab, tol_zero)
+    for i in eachindex(x_extrema_list)
+      x_extrema_list[i] = (x_extrema_list[i] - (R-Rtab)/(R-1))/((Rtab-1)/(R-1))
+    end
+  end
+
+  x_extrema_list = sort(x_extrema_list)
+  x_extrema_list = cat(1,x_extrema_list,R,dims=1)
+  # println(x_extrema_list)
+
+  # println(size(x_extrema_list))
+  # println(2*npoints+1)
+
+  if length(x_extrema_list) < 2*npoints+1
+    println("ATTENTION! Not enough extrema!!!")
+    #break
+  end    
+
+  maxiter = 100
+  converged = false
+  for iter = 1:maxiter
+    vector_weights_and_points_update = zeros(Scalar, 2*npoints) 
+    #the gradient only has 2*npoints since it depends on x_i and x_(i+1) 
+    #-> it matches the dimension of the number of weigths + points which is each npoints big
+    #so the Hessian can be inverted
+    gradient_vector = zeros(Scalar, 2*npoints)
+    Hessian = zeros(Scalar, 2*npoints,2*npoints) 
+    for it_newton in 1:maxiter
+      for i in 1:2*npoints
+        #evaluate Eta(x_i) + Eta(x_(i+1))
+        gradient_vector[i] = gradient(x_extrema_list[i],x_extrema_list[i+1])
+      end
+
+      for i in 1:2*npoints
+        for j in 1:npoints
+          Hessian[i,j] = d_Eta_dpoints(x_extrema_list[i],t[j],w[j]) + d_Eta_dpoints(x_extrema_list[i+1],t[j],w[j])
+          Hessian[i,j+npoints] = d_Eta_dweights(x_extrema_list[i],t[j]) + d_Eta_dweights(x_extrema_list[i+1],t[j])
+        end
+      end
+
+      vector_weights_and_points_update = Hessian \ gradient_vector
+
+      #update t's and w's
+      for i in 1:npoints
+        t[i] -= vector_weights_and_points_update[i] 
+        w[i] -= vector_weights_and_points_update[i+npoints]  
+      end
+
+      for i in 1:2*npoints
+        #evaluate Eta(x_i) + Eta(x_(i+1))
+        gradient_vector[i] = gradient(x_extrema_list[i],x_extrema_list[i+1])
+      end
+
+      #Hier noch ergaenzen!!!
+      if sum(abs, gradient_vector) < tol_newton
+        break
+      end
+
+    end #iters of Newton-Raphson
+    
+    roots = determine_nodal_points(Eta, R, tol_zero)
+
+    if length(roots) < 2*npoints
+      println("ATTENTION! Not enough nodal points to span intervals!!!")
+      #break
+    end
+    
+    # Always use endpoints as reference points
+    nodal_points_of_Eta = sort(roots)[1:2*npoints]
+
+    #determine extrema within respective intervals with grid search
+    gridsearch_pointnumber = 1000
+
+    x_extrema_list = [1.0]  #start with 1.0 as first point
+    #only until 2*npoints-1 since +1 is within the definiton of the interval limit
+    for i in 1:2*npoints-1
+
+      interval_limit_left = nodal_points_of_Eta[i]
+      interval_limit_right = nodal_points_of_Eta[i+1]
+      interval_steps = abs(interval_limit_right - interval_limit_left)/gridsearch_pointnumber
+
+      x_max_for_interval = interval_limit_left
+      Eta_old = 0
+      for xi in interval_limit_left:interval_steps:interval_limit_right
+
+        if abs(Eta(xi)) > Eta_old
+          Eta_old = abs(Eta(xi))
+          x_max_for_interval = xi
+        end
+
+      end
+      push!(x_extrema_list, x_max_for_interval)
+    end
+
+    if length(x_extrema_list) < 2*npoints-1
+      println("ATTENTION! Not enough extrema points!!!")
+    end
+
+    #to get to 2k+1 x values, before only 2k-1 extrema were determined
+    push!(x_extrema_list, R)
+
+    for i in 1:2*npoints
+      #evaluate Eta(x_i) + Eta(x_(i+1))
+      gradient_vector[i] = gradient(x_extrema_list[i],x_extrema_list[i+1])
+    end
+
+    
+    if norm(gradient_vector) < tol
+      converged = true
+      break
+    end
+        
+  end #iter
+
+  if !converged
+    println("WARNING: Laplace point optimization did not converge in $maxiter iterations.")
+  end
+
+  #rescale w's and t's
+  
+  
+  t_transformed = zeros(npoints)
+  w_transformed = zeros(npoints)
+  for i in 1:npoints
+    t_transformed[i] = t[i]/emin
+    w_transformed[i] = w[i]/emin
+  end
+  # println(t_transformed)
+  # println(w_transformed)
+  return w_transformed, t_transformed
+end
+
+
+function determine_nodal_points(f::Function, R, tol)
+  roots = Scalar[]
+  #scan = range(emin, emax, length=10000)
+  scan = range(1, R, length=100000)
+  prev = f(scan[1])
+  for i in eachindex(@view(scan[2:end]))
+    curr = f(scan[i])
+    if prev*curr <= 0.0
+      # Bisection
+      a, b = scan[i-1], scan[i]
+      for _ in 1:200
+        m = (a+b)/2
+        v = f(m)
+        if abs(v) < tol; break; end
+        if f(a)*v <= 0.0; b = m; else; a = m; end
+      end
+      push!(roots, (a+b)/2)
+    end
+    prev = curr
+  end
+  return roots
+end
+
+
+"""
+    build_distribution_function(εo::Vector{Float64}, εv::Vector{Float64})
+
+Build the distribution function f(x) for energy denominators following Häser-Almlöf.
+Creates histograms of Δᵢᵃ = εₐ - εᵢ using 600 bins, then combines them into 1200 bins.
+
+Returns:
+- x_grid: Grid points for the distribution (1200 points)
+- f_x: Distribution function values at grid points
+- xmin, xmax: Range of energy denominators
+"""
+function build_distribution_function(εo::Vector{Float64}, εv::Vector{Float64})
+  # Calculate all energy denominators Δᵢᵃ = εₐ - εᵢ
+  Δ = [Scalar(εv[a] - εo[i]) for i in eachindex(εo), a in eachindex(εv)]
+  Δ_vec = vec(Δ)
+  
+  xmin = minimum(Δ_vec)
+  xmax = maximum(Δ_vec)
+  
+  # First histogram: 600 bins for individual Δᵢᵃ
+  nbins_single = 600
+  bin_edges = range(xmin, xmax, length=nbins_single+1)
+  hist1 = zeros(Scalar, nbins_single)
+  
+  # Fill histogram with Δᵢᵃ values
+  for δ in Δ_vec
+    bin_idx = min(nbins_single, max(1, Int(floor((δ - xmin) / (xmax - xmin) * nbins_single)) + 1))
+    hist1[bin_idx] += 1.0
+  end
+  
+  # Second histogram: same as first (representing Δⱼᵇ)
+  hist2 = copy(hist1)
+  
+  # Combined histogram: 1200 bins
+  nbins_total = 1200
+  x_grid = zeros(Scalar, nbins_total)
+  f_x = zeros(Scalar, nbins_total)
+  
+  # Create logarithmic grid for final distribution
+  log_xmin = log(xmin)
+  log_xmax = log(xmax)
+  for i in 1:nbins_total
+    log_x = log_xmin + (log_xmax - log_xmin) * (i - 0.5) / nbins_total
+    x_grid[i] = exp(log_x)
+  end
+  
+  # Interpolate and combine histograms
+  bin_centers = [Scalar((bin_edges[i] + bin_edges[i+1]) / 2) for i in 1:nbins_single]
+  
+  for i in 1:nbins_total
+    x = x_grid[i]
+    # Linear interpolation of both histograms
+    f1 = interpolate_linear(bin_centers, hist1, x)
+    f2 = interpolate_linear(bin_centers, hist2, x)
+    f_x[i] = f1 + f2
+  end
+  
+  # Normalize distribution
+  total = sum(f_x)
+  if total > 0
+    f_x ./= total
+  else
+    f_x .= 1.0 / nbins_total
+  end
+  
+  return x_grid, f_x, xmin, xmax
+end
+
+"""
+    interpolate_linear(x_data::Vector{Scalar}, y_data::Vector{Scalar}, x::Scalar)
+
+Linear interpolation helper function.
+"""
+function interpolate_linear(x_data::Vector{Scalar}, y_data::Vector{Scalar}, x)
+  if x <= x_data[1]
+    return y_data[1]
+  elseif x >= x_data[end]
+    return y_data[end]
+  end
+  
+  # Find bracketing indices
+  i = 1
+  while i < length(x_data) && x_data[i+1] < x
+    i += 1
+  end
+  
+  if i == length(x_data)
+    return y_data[end]
+  end
+  
+  # Linear interpolation
+  t = (x - x_data[i]) / (x_data[i+1] - x_data[i])
+  return y_data[i] * (1 - t) + y_data[i+1] * t
+end
+
+"""
+    select_weighted_reference_points(x_grid::Vector{Scalar}, f_x::Vector{Scalar}, nref::Int, emin::Scalar, emax::Scalar)
+
+Select initial reference points using distribution function weighting.
+"""
+function select_weighted_reference_points(x_grid::Vector{Scalar}, f_x::Vector{Scalar}, nref::Int, emin, emax)
+  # Start with Chebyshev nodes as base points
+  x_cheb = [0.5*(emin+emax) + 0.5*(emax-emin)*cos(pi*(2*j-1)/(2*nref)) for j in 1:nref]
+  sort!(x_cheb)
+  
+  # Ensure endpoints are included and points are well-separated
+  x_ref = Scalar[]
+  push!(x_ref, emin)
+  
+  # Add interior points, ensuring minimum separation
+  min_sep = (emax - emin) / (2 * nref)
+  for i in 2:nref-1
+    x_candidate = x_cheb[i]
+    # Ensure minimum separation from existing points
+    while any(abs(x_candidate - x) < min_sep for x in x_ref)
+      x_candidate += min_sep * (0.5 - rand())
+    end
+    x_candidate = max(emin + min_sep, min(emax - min_sep, x_candidate))
+    push!(x_ref, x_candidate)
+  end
+  
+  push!(x_ref, emax)
+  
+  return sort!(x_ref)
+end
+
+"""
+    interpolate_distribution(x::Scalar, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+
+Interpolate distribution function value at point x.
+"""
+function interpolate_distribution(x, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+  if x <= x_grid[1]
+    return f_x[1]
+  elseif x >= x_grid[end]
+    return f_x[end]
+  end
+  
+  # Linear interpolation
+  i = searchsortedfirst(x_grid, x) - 1
+  i = max(1, min(length(x_grid)-1, i))
+  
+  t = (x - x_grid[i]) / (x_grid[i+1] - x_grid[i])
+  return (1-t) * f_x[i] + t * f_x[i+1]
+end
+
+"""
+    find_weighted_extrema(E::Function, dE::Function, x_grid::Vector{Scalar}, f_x::Vector{Scalar}, 
+                         emin::Scalar, emax::Scalar, nroots::Int, tol::Scalar)
+
+Find extrema of the error function weighted by the distribution function.
+"""
+function find_weighted_extrema(E::Function, dE::Function, x_grid::Vector{Scalar}, f_x::Vector{Scalar}, 
+                            emin, emax, nroots::Int, tol)
+  roots = Scalar[]
+  scan = range(emin, emax, length=2000)
+  
+  # Weighted derivative: f(x) * dE(x)
+  weighted_dE(x) = interpolate_distribution(x, x_grid, f_x) * dE(x)
+  
+  prev = weighted_dE(scan[1])
+  for i in eachindex(@view(scan[2:end]))
+    curr = weighted_dE(scan[i])
+    if prev*curr < 0
+      # Bisection to find root
+      a, b = scan[i-1], scan[i]
+      for _ in 1:50
+        m = (a+b)/2
+        v = weighted_dE(m)
+        if abs(v) < tol; break; end
+        if weighted_dE(a)*v < 0; b = m; else; a = m; end
+      end
+      push!(roots, (a+b)/2)
+    end
+    prev = curr
+  end
+  
+  return sort(roots)[1:min(nroots, length(roots))]
+end
+
+"""
+    sample_from_distribution(x_grid::Vector{Scalar}, f_x::Vector{Scalar}, emin::Scalar, emax::Scalar)
+
+Sample a point from the distribution function (inverse transform sampling).
+"""
+function sample_from_distribution(x_grid::Vector{Scalar}, f_x::Vector{Scalar}, emin, emax)
+  # Find grid points within [emin, emax]
+  mask = (x_grid .>= emin) .& (x_grid .<= emax)
+  x_sub = x_grid[mask]
+  f_sub = f_x[mask]
+  
+  if isempty(x_sub)
+    return emin + (emax - emin) * rand()
+  end
+  
+  # Cumulative distribution
+  cum_f = cumsum(f_sub)
+  cum_f ./= cum_f[end]
+  
+  # Sample
+  r = rand()
+  idx = searchsortedfirst(cum_f, r)
+  idx = max(1, min(length(x_sub), idx))
+  
+  return x_sub[idx]
+end
+
+"""
+    compute_weighted_barycentric_weights(x_ref::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+
+Compute barycentric weights considering distribution function.
+"""
+function compute_weighted_barycentric_weights(x_ref::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+  n = length(x_ref)
+  beta = zeros(Scalar, n)
+  
+  for j in 1:n
+    weight_j = interpolate_distribution(x_ref[j], x_grid, f_x)
+    denom = prod(abs(x_ref[j] - x_ref[l]) for l in 1:n if l != j)
+    beta[j] = weight_j * (-1)^(j-1) / denom
+  end
+  
+  return beta
+end
+
+"""
+    find_roots(H::Function, tmin::Scalar, tmax::Scalar, nroots::Int, tol::Scalar)
+
+Find roots of function H in interval [tmin, tmax].
+"""
+function find_roots(H::Function, tmin, tmax, nroots::Int, tol)
+  roots = Scalar[]
+  scan = range(tmin, tmax, length=2000)
+  
+  prev = H(scan[1])
+  for i in eachindex(@view(scan[2:end]))
+    curr = H(scan[i])
+    if prev*curr < 0
+      # Bisection
+      a, b = scan[i-1], scan[i]
+      for _ in 1:50
+        m = (a+b)/2
+        v = H(m)
+        if abs(v) < tol; break; end
+        if H(a)*v < 0; b = m; else; a = m; end
+      end
+      push!(roots, (a+b)/2)
+    end
+    prev = curr
+  end
+  
+  return sort(roots)[1:min(nroots, length(roots))]
+end
+
+"""
+    get_initial_laplace(npoints::Int, R::Scalar, filename::String)
+
+Obtain initial guess for Laplace quadrature points from a table file.
+- npoints: number of quadrature points
+- R: emax/emin
+- filename: path to the table file
+
+Returns: Vector of points (t), weights (w) and the tabulated R
+"""
+function get_initial_laplace(npoints::Int, R, filename::String)
+  open(filename, "r") do io
+    found = false
+    t = Scalar[]
+    w = Scalar[]
+    Rtab = R
+    while !eof(io)
+      line = readline(io)
+      if startswith(line, "n_q")
+        parts = split(line)
+        if length(parts) >= 3
+          nq = parse(Int, parts[2])
+          Rval = parse(Scalar, parts[3])
+          if nq == npoints && ( Rval <= R || !found )
+            # Read npoints numbers in the next line
+            found = true
+            t_line = readline(io)
+            t_parts = split(t_line)
+            t = Scalar[] 
+            for i in 1:npoints
+              push!(t, parse(Scalar, t_parts[i]))
+            end
+            w = Scalar[]
+            w_line = readline(io)
+            w_parts = split(w_line)
+            for i in 1:npoints
+              push!(w, parse(Scalar, w_parts[i]))
+            end
+            Rtab = Rval
+          end
+          if nq > npoints || (nq == npoints && Rval > R)
+            break
+          end
+        end
+      end
+    end
+    if found
+      println("Using tabulated Laplace points and weights for npoints=$(npoints) with Rtab = $Rtab for R = $R")
+    else
+      error("No entry found in $(filename) for npoints=$(npoints), R>=$(R)")
+    end
+    return t, w, Rtab
+  end
+end
+
+"""
+    calculate_weights(t_points::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+
+Calculate optimal weights for given t_points by solving the linear least-squares system.
+The weights minimize ∫ f(x) * (1/x - Σq wq * exp(-x*tq))² dx.
+
+Returns:
+- w: Optimal weights
+"""
+function calculate_weights(t_points::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+  npoints = length(t_points)
+  ngrid = length(x_grid)
+  
+  # Build linear system: A * w = b
+  # where A[i,j] = ∫ f(x) * exp(-x*tᵢ) * exp(-x*tⱼ) dx
+  # and   b[i]   = ∫ f(x) * exp(-x*tᵢ) * (1/x) dx
+  
+  A = zeros(Scalar, npoints, npoints)
+  b = zeros(Scalar, npoints)
+  
+  # Numerical integration using trapezoidal rule
+  for k in 1:ngrid-1
+    x1, x2 = x_grid[k], x_grid[k+1]
+    f1, f2 = f_x[k], f_x[k+1]
+    dx = x2 - x1
+    
+    # Trapezoidal rule weights
+    w1, w2 = dx/2, dx/2
+    
+    for i in 1:npoints
+      exp_i1 = exp(-x1 * t_points[i])
+      exp_i2 = exp(-x2 * t_points[i])
+      
+      # b vector: ∫ f(x) * exp(-x*tᵢ) * (1/x) dx
+      b[i] += w1 * f1 * exp_i1 / x1 + w2 * f2 * exp_i2 / x2
+      
+      for j in 1:npoints
+        exp_j1 = exp(-x1 * t_points[j])
+        exp_j2 = exp(-x2 * t_points[j])
+        
+        # A matrix: ∫ f(x) * exp(-x*tᵢ) * exp(-x*tⱼ) dx
+        A[i,j] += w1 * f1 * exp_i1 * exp_j1 + w2 * f2 * exp_i2 * exp_j2
+      end
+    end
+  end
+  
+  # Solve linear system
+  try
+    w = A \ b
+    return w
+  catch
+    # Fallback to pseudo-inverse if singular
+    return pinv(A) * b
+  end
+end
+
+"""
+    objective_function(t_points::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+
+Compute the least-squares objective function for given t_points.
+Returns the value of ∫ f(x) * (1/x - Σq wq * exp(-x*tq))² dx.
+"""
+function objective_function(t_points::Vector{Scalar}, x_grid::Vector{Scalar}, f_x::Vector{Scalar})
+  w = calculate_weights(t_points, x_grid, f_x)
+  
+  objective = 0.0
+  ngrid = length(x_grid)
+  
+  # Numerical integration using trapezoidal rule
+  for k in 1:ngrid-1
+    x1, x2 = x_grid[k], x_grid[k+1]
+    f1, f2 = f_x[k], f_x[k+1]
+    dx = x2 - x1
+    
+    # Evaluate error at grid points
+    sum1 = sum(w[i] * exp(-x1 * t_points[i]) for i in eachindex(t_points))
+    sum2 = sum(w[i] * exp(-x2 * t_points[i]) for i in eachindex(t_points))
+    
+    error1 = (1/x1 - sum1)^2
+    error2 = (1/x2 - sum2)^2
+    
+    # Trapezoidal integration
+    objective += (dx/2) * (f1 * error1 + f2 * error2)
+  end
+  
+  return objective
+end
+
+"""
+    nelder_mead_simplex(f, x0::Vector{Scalar}; 
+                        maxiter=1000, tol=1e-8, α=1.0, β=0.5, γ=2.0, δ=0.5)
+
+Simple Nelder-Mead simplex optimization.
+- f: objective function
+- x0: initial point
+- Returns: optimized point
+"""
+function nelder_mead_simplex(f, x0::Vector{Scalar}; 
+                           maxiter=1000, tol=1e-8, α=1.0, β=0.5, γ=2.0, δ=0.5)
+  n = length(x0)
+  
+  # Initialize simplex
+  simplex = Vector{Vector{Scalar}}(undef, n+1)
+  simplex[1] = copy(x0)
+  
+  for i in 2:n+1
+    simplex[i] = copy(x0)
+    simplex[i][i-1] += 0.1 * (abs(x0[i-1]) + 0.1)
+  end
+  
+  # Evaluate function at simplex vertices
+  f_vals = [f(x) for x in simplex]
+  
+  for iter in 1:maxiter
+    # Sort vertices
+    perm = sortperm(f_vals)
+    simplex = simplex[perm]
+    f_vals = f_vals[perm]
+    
+    # Check convergence
+    if f_vals[end] - f_vals[1] < tol
+      break
+    end
+    
+    # Centroid of best n points
+    centroid = sum(simplex[1:end-1]) / n
+    
+    # Reflection
+    x_r = centroid + α * (centroid - simplex[end])
+    f_r = f(x_r)
+    
+    if f_vals[1] <= f_r < f_vals[end-1]
+      # Accept reflection
+      simplex[end] = x_r
+      f_vals[end] = f_r
+    elseif f_r < f_vals[1]
+      # Expansion
+      x_e = centroid + γ * (x_r - centroid)
+      f_e = f(x_e)
+      if f_e < f_r
+        simplex[end] = x_e
+        f_vals[end] = f_e
+      else
+        simplex[end] = x_r
+        f_vals[end] = f_r
+      end
+    else
+      # Contraction
+      if f_r < f_vals[end]
+        # Outside contraction
+        x_c = centroid + β * (x_r - centroid)
+      else
+        # Inside contraction
+        x_c = centroid + β * (simplex[end] - centroid)
+      end
+      f_c = f(x_c)
+      
+      if f_c < min(f_r, f_vals[end])
+        simplex[end] = x_c
+        f_vals[end] = f_c
+      else
+        # Shrink
+        for i in 2:n+1
+          simplex[i] = simplex[1] + δ * (simplex[i] - simplex[1])
+          f_vals[i] = f(simplex[i])
+        end
+      end
+    end
+  end
+  
+  # Return best point
+  best_idx = argmin(f_vals)
+  return simplex[best_idx]
+end
+
+"""
+    calc_laplace_points_simplex(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int;
+                               include_zero::Bool=true, maxiter::Int=1000, tol::Scalar=1e-8)
+
+Calculate Laplace quadrature points and weights using the Häser-Almlöf simplex method.
+
+Parameters:
+- εo: Occupied orbital energies
+- εv: Virtual orbital energies  
+- npoints: Total number of quadrature points
+- include_zero: Whether to include and fix t=0 point
+- maxiter: Maximum iterations for simplex optimization
+- tol: Convergence tolerance
+
+Returns:
+- Tuple (weights, points): wq and tq for Laplace quadrature
+"""
+function calc_laplace_points_simplex(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int;
+                                   include_zero::Bool=true, maxiter::Int=1000, tol::Scalar=1e-8)
+    
+  # Build distribution function
+  x_grid, f_x, xmin, xmax = build_distribution_function(εo, εv)
+  
+  if include_zero
+    # Optimize npoints-1 non-zero points, keep t=0 fixed
+    n_optimize = npoints - 1
+    
+    # Initial guess for non-zero points (geometric progression)
+    if n_optimize > 0
+      t_init = [xmin * (xmax/xmin)^((k-1)/(n_optimize-1)) for k in 1:n_optimize]
+    else
+      t_init = Scalar[]
+    end
+    
+    # Objective function that includes t=0
+    function obj_with_zero(t_vars::Vector{Scalar})
+      t_full = [0.0; t_vars]
+      return objective_function(t_full, x_grid, f_x)
+    end
+    
+    if n_optimize > 0
+      # Optimize using simplex
+      t_opt = nelder_mead_simplex(obj_with_zero, t_init; maxiter=maxiter, tol=tol)
+      t_points = [0.0; t_opt]
+    else
+      t_points = [0.0]
+    end
+  else
+    # Optimize all points
+    # Initial guess (geometric progression)
+    t_init, w_init, Rtab = get_initial_laplace(npoints, xmax-xmin, LAPLACE_LIB)
+    # t_init = [xmin * (xmax/xmin)^((k-1)/(npoints-1)) for k in 1:npoints]
+    
+    # Objective function
+    obj(t_vars) = objective_function(t_vars, x_grid, f_x)
+    
+    # Optimize using simplex
+    t_points = nelder_mead_simplex(obj, t_init; maxiter=maxiter, tol=tol)
+  end
+  
+  # Calculate final weights
+  w = calculate_weights(t_points, x_grid, f_x)
+  
+  return w, t_points
+end
+
+"""
+    get_laplace_quadrature_simplex(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int)
+
+Given occupied and virtual orbital energies, compute Laplace quadrature points and weights.
+When use_distribution=true, uses distribution function weighting for improved accuracy.
+Wrapper function for simplex-based Laplace quadrature calculation.
+
+Returns:
+- Tuple (weights, points): wq and tq for Laplace quadrature
+"""
+function get_laplace_quadrature_simplex(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int)
+  emin = minimum(εv) - maximum(εo)
+  if emin <= 0
+    error("Non-positive energy gap detected.")
+  end
+  
+  return calc_laplace_points_simplex(εo, εv, npoints; include_zero=false)
+end
+
+"""
+    get_laplace_quadrature_minimax(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int; use_distribution::Bool=false)
+
+Given occupied and virtual orbital energies, compute Laplace quadrature points and weights.
+When use_distribution=true, uses distribution function weighting for improved accuracy.
+Wrapper function for minimax-based Laplace quadrature calculation.
+
+Returns:
+- Tuple (weights, points): wq and tq for Laplace quadrature
+"""
+function get_laplace_quadrature_minimax(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int; 
+                                use_distribution::Bool=false,εexc_state::Float64=0.0)
+  
+  if use_distribution
+    error("Weighted Laplace quadrature not yet implemented in this function.")
+    # return calc_laplace_points_weighted(εo, εv, npoints; use_distribution=true)
+  else
+    emin = 2 * (minimum(εv) - maximum(εo)) - εexc_state
+    emax = 2 * (maximum(εv) - minimum(εo)) - εexc_state
+    if emin <= 0
+      error("Non-positive energy gap detected.")
+    end
+    return calc_laplace_points(emin, emax, npoints)
+  end
+end
+
+"""
+    get_laplace_quadrature(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int; use_distribution::Bool=false, algo=:minimax)
+
+Given occupied and virtual orbital energies, compute Laplace quadrature points and weights.
+When use_distribution=true, uses distribution function weighting for improved accuracy.
+`algo` parameter selects the algorithm (:minimax or :simplex).
+
+Returns:
+- Tuple (weights, points): wq and tq for Laplace quadrature
+"""
+function get_laplace_quadrature(εo::Vector{Float64}, εv::Vector{Float64}, npoints::Int; 
+                                use_distribution::Bool=false, algo=:minimax, εexc_state::Float64=0.0)
+  
+  if algo == :simplex
+    @warn("Simplex-based Laplace quadrature is not tested, use with caution.")
+    return get_laplace_quadrature_simplex(εo, εv, npoints)
+  elseif algo == :minimax
+     return get_laplace_quadrature_minimax(εo, εv, npoints; use_distribution=use_distribution,εexc_state=εexc_state)
+  else
+    error("Unknown algorithm specified: $algo. Use :minimax or :simplex.")
+  end
+end
+
+end # module
diff --git a/src/eom/cis(d).jl b/src/eom/cis(d).jl
new file mode 100644
index 00000000..71c3e624
--- /dev/null
+++ b/src/eom/cis(d).jl
@@ -0,0 +1,25 @@
+"""
+    calc_R2_df_cis_pert_d(EC::ECInfo, U1)
+
+Calculates doubles residuals for CIS(D) with dressed integrals.
+
+"""
+function calc_R2_df_cis_pert_d(EC::ECInfo, U1)
+  t1 = time_ns()
+
+  #attention, dressed integrals are used on purpose! (then it is closer to CC2 than to CIS(D))
+  voLfile, dv_voL = mmap3idx(EC, "d_voL")
+  ooLfile, dv_ooL = mmap3idx(EC, "d_ooL")
+  vvLfile, dv_vvL = mmap3idx(EC, "d_vvL")
+
+  @mtensor A[a,i,L] := dv_vvL[a,e,L] * U1[e,i]
+  @mtensor A[a,i,L] -= dv_ooL[m,i,L] * U1[a,m]
+  @mtensor B[a,b,i,j] := A[a,i,L] * dv_voL[b,j,L]
+  @mtensor R2[a,b,i,j] := B[a,b,i,j] + B[b,a,j,i]
+  t1 = print_time(EC, t1, "df_cis_pert_d: residuals", 3)
+
+  close(voLfile)
+  close(ooLfile)
+  close(vvLfile)
+  return R2
+end
diff --git a/src/eom/cis.jl b/src/eom/cis.jl
new file mode 100644
index 00000000..ca40c8c8
--- /dev/null
+++ b/src/eom/cis.jl
@@ -0,0 +1,61 @@
+"""
+    cis_HU1(EC::ECInfo, U1)
+
+Compute H times U1 for CIS.
+
+``V^i_a = f_a^c U^i_c - f_k^i U^k_a + (2 v_{ak}^{ic} - v_{ak}^{ci}) U^k_c`` 
+"""
+function cis_HU1(EC::ECInfo, U1)
+  t1 = time_ns()
+  SP = EC.space
+
+  f_mm = load2idx(EC, "f_mm")
+  f_oo = f_mm[SP['o'], SP['o']]
+  f_vv = f_mm[SP['v'], SP['v']]
+
+  @mtensor V1[a,i] := f_vv[a,c] * U1[c,i] - f_oo[k,i] * U1[a,k]
+  t1 = print_time(EC, t1, "cis_HU1: fock", 3)
+  int2 = ints2(EC, "voov")
+  @mtensor V1[a,i] += 2 * int2[a,k,i,c] * U1[c,k]
+  int2 = ints2(EC, "vovo")
+  @mtensor V1[a,i] -= int2[a,k,c,i] * U1[c,k]
+  t1 = print_time(EC, t1, "cis_HU1: ints2", 3)
+  return V1
+end
+
+
+"""
+    df_cis_HU1(EC::ECInfo, U1)
+
+Compute H times U1 for CIS with density fitting.
+
+"""
+function df_cis_HU1(EC::ECInfo, U1)
+  t1 = time_ns()
+  SP = EC.space
+
+  f_mm = load2idx(EC, "f_mm")
+  f_oo = f_mm[SP['o'], SP['o']]
+  f_vv = f_mm[SP['v'], SP['v']]
+    
+  mmLfile, mmL = mmap3idx(EC, "mmL")
+  ovL = mmL[SP['o'],SP['v'],:]
+  vvL = mmL[SP['v'],SP['v'],:]
+  voL = mmL[SP['v'],SP['o'],:]
+  ooL = mmL[SP['o'],SP['o'],:] 
+  
+
+  @mtensor AU1[a,i] := - f_oo[m,i] * U1[a,m]
+  t1 = print_time(EC, t1, "cis_HU1: fock1", 3)
+  @mtensor AU1[a,i] += f_vv[a,e] * U1[e,i]
+  t1 = print_time(EC, t1, "df_cis_HU1: fock2", 3)
+  @mtensor bv_L[L] := ovL[m,e,L] * U1[e,m]
+  @mtensor AU1[a,i] += 2 * bv_L[L] * voL[a,i,L]
+  @mtensor bv_voL[a,m,L] := vvL[a,e,L] * U1[e,m]
+  @mtensor AU1[a,i] -= bv_voL[a,m,L] * ooL[m,i,L] 
+  t1 = print_time(EC, t1, "df_cis_HU1: ints", 3)
+  
+  close(mmLfile)
+  return AU1
+end
+
diff --git a/src/eom/eom.jl b/src/eom/eom.jl
new file mode 100644
index 00000000..caed5124
--- /dev/null
+++ b/src/eom/eom.jl
@@ -0,0 +1,466 @@
+"""
+     module EOM
+
+This module contains the implementation of the EOM (Equation of Motion) methods for
+computing the excited states. 
+"""
+module EOM
+using LinearAlgebra
+using Buffers
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
+using ..ElemCo.TensorTools
+using ..ElemCo.DavidsonSolver
+using ..ElemCo.CoupledCluster
+using ..ElemCo.CCTools
+using ..ElemCo.OrbTools
+using ..ElemCo.Outputs
+using ..ElemCo.DecompTools
+using ..ElemCo.LaplaceQuadrature
+
+export calc_eom
+export calc_df_eom
+export calc_svd_eom
+
+include("cis.jl")
+include("cis(d).jl")
+include("svd_dcsd.jl")
+
+function calc_eom(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  print_info(method_name(method))
+
+  highest_full_exc = max_full_exc(method)
+  if highest_full_exc > 2
+    error("only implemented upto doubles")
+  end
+  if is_unrestricted(method) || has_prefix(method, "R")
+    error("open-shell not implemented")
+  end
+  if highest_full_exc == 2
+    energies = eom_iterations(EC, ECMethod("EOM-CCS"))
+    energies = eom_iterations2(EC, method)
+  else
+    energies = eom_iterations(EC, method)
+  end
+
+end
+
+function eom_iterations(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  nstates = EC.options.eom.nstates
+  shift = EC.options.eom.shift
+  dav = Davidson(EC, nstates; hermitian=true)
+  # first guess for U1
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  states = [1:nstates;]
+  energies = zeros(nstates)
+  U1 = zeros(nvirt, nocc)
+  V1 = zeros(nvirt, nocc)
+  Vecs = (U1,)
+  custom_dots = (calc_cs_singles_dot,)
+  # HOMO-LUMO guess
+  en_guess, vec_guess = cis_homo_lumo_guess(EC, nstates)
+  nv_guess = size(vec_guess, 1)
+  no_guess = size(vec_guess, 2)
+  for st in states
+    U1 .= 0.0
+    U1[1:nv_guess,end-no_guess+1:end] = vec_guess[:,:,st]
+    add_trial_vector!(dav, (U1,), st, custom_dots)
+  end
+  println("Iter    Energy    Res       Time")
+  for it in 1:EC.options.eom.maxit
+    t1 = time_ns()
+    for st in states
+      get_current_trial_vector!(dav, (U1,), st)
+      V1 .= cis_HU1(EC, U1)
+      add_product_vector!(dav, (V1,), st, custom_dots)
+    end
+    energies = perform!(dav)
+    if do_refresh(dav, length(states))
+      refresh!(dav, Vecs, custom_dots)
+      output_iteration(it, -1.0, time_ns() - t0, energies...)
+      states = [1:nstates;]
+      continue
+    end
+    states2do = Int[]
+    maxNormR = 0.0
+    for st in 1:nstates
+      get_residual!(dav, (V1,), st)
+      NormR1 = calc_singles_norm(V1)
+      NormR = NormR1
+      maxNormR = max(maxNormR, NormR)
+      converged = NormR < EC.options.eom.thr
+      output_state(st, NormR, energies[st]; converged=converged)
+      if !converged
+        U1 .= new_singles_trial(EC, V1, energies[st], shift)
+        add_trial_vector!(dav, (U1,), st, custom_dots)
+        push!(states2do, st)
+      end
+    end
+    output_iteration(it, maxNormR, time_ns() - t0, energies...)
+    if isempty(states2do)
+      println("Converged")
+      break
+    end
+    states = states2do
+  end
+  # store the final eigenvectors
+  excitation_level = 1
+  mainfilename, descr = save_or_start_file(EC, "X", excitation_level)
+  if mainfilename != ""
+    for st in 1:nstates
+      filename = mainfilename*"_$excitation_level"*"^$st"
+      println("Saving $descr for state $st to $filename")
+      get_eigenvector!(dav, (U1,), st)
+      save!(EC, filename, U1, description=descr)
+    end
+  end
+  return energies
+end
+
+function eom_iterations2(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  dc = (method.theory[1:2] == "DC")
+  calc_intermediates4Jacobian(EC, method)
+  nstates = EC.options.eom.nstates
+  dav = Davidson(EC, nstates; hermitian=false)
+  # first guess for U1 from CIS
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  states = [1:nstates;]
+  energies = zeros(nstates)
+  U1 = zeros(nvirt, nocc)
+  U2 = zeros(nvirt, nvirt, nocc, nocc)
+  Vecs = (U1, U2)
+  custom_dots = (calc_cs_singles_dot, calc_cs_doubles_dot)
+  # custom_dots = (calc_contra_cs_singles_dot, calc_contra_cs_doubles_dot)
+  # load the CIS eigenvectors
+  excitation_level = 1
+  mainfilename, descr = save_or_start_file(EC, "X", excitation_level, false)
+  if mainfilename != ""
+    for st in 1:nstates
+      filename = mainfilename*"_$excitation_level"*"^$st"
+      if file_exists(EC, filename)
+        println("Reading $descr from file $filename")
+        load!(EC, filename, U1)
+        add_trial_vector!(dav, Vecs, st, custom_dots)
+      else
+        error("File $filename not found, cannot read CIS eigenvector")
+      end
+    end
+  else
+    error("No file found for CIS eigenvectors")
+  end
+  println("Iter    Energy    Res       Time")
+  for it in 1:EC.options.eom.maxit
+    t1 = time_ns()
+    for st in states
+      get_current_trial_vector!(dav, Vecs, st)
+      V1, V2 = calc_ccsd_vector_times_Jacobian(EC, Vecs...; dc=dc, with_rhs=false)
+      add_product_vector!(dav, (V1,V2), st, custom_dots)
+    end
+    energies = perform!(dav)
+    if do_refresh(dav, length(states))
+      refresh!(dav, Vecs, custom_dots)
+      output_iteration(it, -1.0, time_ns() - t0, energies...)
+      states = [1:nstates;]
+      continue
+    end
+    states2do = Int[]
+    maxNormR = 0.0
+    for st in 1:nstates
+      get_residual!(dav, Vecs, st)
+      NormR1 = calc_singles_norm(Vecs[1])
+      NormR2 = calc_doubles_norm(Vecs[2])
+      NormR = NormR1 + NormR2
+      maxNormR = max(maxNormR, NormR)
+      converged = NormR < EC.options.eom.thr
+      output_state(st, NormR, energies[st]; converged=converged)
+      if !converged
+        new_trial_vector!(EC, Vecs, energies[st])
+        add_trial_vector!(dav, Vecs, st, custom_dots)
+        push!(states2do, st)
+      end
+    end
+    output_iteration(it, maxNormR, time_ns() - t0, energies...)
+    if isempty(states2do)
+      println("Converged")
+      break
+    end
+    states = states2do
+  end
+  # store the final eigenvectors
+  excitation_level = 1
+  mainfilename, descr = save_or_start_file(EC, "X", 1)
+  if mainfilename != ""
+    for st in 1:nstates
+      get_eigenvector!(dav, Vecs, st)
+      for excitation_level in 1:2
+        mainfilename, descr = save_or_start_file(EC, "X", excitation_level)
+        filename = mainfilename*"_$excitation_level"*"^$st"
+        println("Saving $descr for state $st to $filename")
+        save!(EC, filename, Vecs[excitation_level], description=descr)
+      end
+    end
+  end
+  return energies
+end
+
+"""
+    cis_homo_lumo_guess(EC, nstates)
+
+  generate a CIS starting guess for nstates 
+  by preparing a CIS matrix around the HOMO-LUMO and diagonalizing it
+"""
+function cis_homo_lumo_guess(EC, nstates)
+  noa = nstates
+  nva = max(nstates, EC.options.davidson.maxdav)
+  SP = EC.space
+  noa = min(noa, length(SP['o']))
+  nva = min(nva, length(SP['v']))
+  spo = SP['o'][end-noa+1:end]
+  spv = SP['v'][1:nva]
+  f_mm = load2idx(EC, "f_mm")
+  f_oo = f_mm[spo, spo]
+  f_vv = f_mm[spv, spv]
+  HH = zeros(nva, noa, nva, noa)
+  for i = 1:noa
+    for j = 1:noa
+      HH[:,i,:,j] = f_vv .- f_oo[i,j]
+    end
+  end
+  int2 = ints2(EC, spv, spo, spo, spv, :α) 
+  HH .+= 2 * permutedims(int2, (1,3,4,2))
+  int2 = ints2(EC, spv, spo, spv, spo, :α) 
+  HH .-= permutedims(int2, (1,4,3,2))
+  vals, vecs = eigen(Hermitian(reshape(HH, (nva*noa, nva*noa))))
+  return vals[1:nstates], reshape(vecs[:,1:nstates], (nva, noa, nstates))
+end
+
+"""
+    new_trial_vector!(EC, vecs, omega)
+
+  Calculate new trial vector using residuals from `vecs`. 
+
+  Updates the vector in place.
+"""
+function new_trial_vector!(EC, vecs, omega)
+  ϵo, ϵv = orbital_energies(EC)
+  shift = EC.options.eom.shift
+  new_singles_trial!(vecs[1], ϵo, ϵv, omega, shift)
+  NormU = calc_singles_norm(vecs[1])
+  if length(vecs) > 1
+    new_doubles_trial!(vecs[2], ϵo, ϵv, omega, shift)
+    NormU += calc_doubles_norm(vecs[2])
+  end
+  for i in eachindex(vecs)
+    vecs[i] ./= sqrt(NormU)
+  end
+end
+
+"""
+    new_singles_trial!(Vec1, ϵo, ϵv, omega, shift)
+
+  Calculate new singles trial vector.
+
+  Updates the vector in place.
+"""
+function new_singles_trial!(Vec1, ϵo, ϵv, omega, shift)
+  omega -= shift
+  for I ∈ CartesianIndices(Vec1)
+    a,i = Tuple(I)
+    Vec1[I] /= -(ϵv[a] - ϵo[i] - omega)
+  end
+  return Vec1
+end
+
+"""
+    new_doubles_trial!(Vec2, ϵo, ϵv, omega, shift)
+
+  Calculate new doubles trial vector.
+
+  Updates the vector in place.
+"""
+function new_doubles_trial!(Vec2, ϵo, ϵv, omega, shift)
+  omega -= shift
+  for I ∈ CartesianIndices(Vec2)
+    a,b,i,j = Tuple(I)
+    Vec2[I] /= -(ϵv[a] + ϵv[b] - ϵo[i] - ϵo[j] - omega)
+  end
+  return Vec2
+end
+
+"""
+    new_singles_trial(EC, R1, omega, shift)
+
+  Calculate new singles trial vector.
+"""
+function new_singles_trial(EC, R1, omega, shift)
+  ϵo, ϵv = orbital_energies(EC)
+  U1 = deepcopy(R1)
+  omega -= shift
+  for I ∈ CartesianIndices(U1)
+    a,i = Tuple(I)
+    U1[I] /= -(ϵv[a] - ϵo[i] - omega)
+  end
+  vnorm = norm(U1)
+  U1 ./= vnorm
+  return U1
+end
+
+
+function calc_df_eom(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  print_info(method_name(method))
+
+  highest_full_exc = max_full_exc(method)
+  if highest_full_exc > 1
+    error("only implemented upto singles")
+  end
+  if is_unrestricted(method) || has_prefix(method, "R")
+    error("open-shell not implemented")
+  end
+
+  energies = df_eom_iterations(EC, method)
+end
+
+
+function df_eom_iterations(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  nstates = EC.options.eom.nstates
+  shift = EC.options.eom.shift
+  dav = Davidson(EC, nstates; hermitian=false)
+  # first guess for U1
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  states = [1:nstates;]
+  energies = zeros(nstates)
+  U1 = zeros(nvirt, nocc)
+  V1 = zeros(nvirt, nocc)
+  Vecs = (U1,)
+  custom_dots = (calc_cs_singles_dot,)
+  # HOMO-LUMO guess
+  en_guess, vec_guess = df_cis_homo_lumo_guess(EC, nstates)
+  nv_guess = size(vec_guess, 1)
+  no_guess = size(vec_guess, 2)
+  for st in states
+    U1 .= 0.0
+    U1[1:nv_guess,end-no_guess+1:end] = vec_guess[:,:,st]
+    add_trial_vector!(dav, Vecs, st, custom_dots)
+  end
+  println("Iter    Energy    Res       Time")
+  for it in 1:EC.options.eom.maxit
+    t1 = time_ns()
+    for st in states
+      get_current_trial_vector!(dav, Vecs, st)
+      V1 .= df_cis_HU1(EC, U1)
+      add_product_vector!(dav, (V1,), st, custom_dots)
+    end
+    energies = perform!(dav)
+    if do_refresh(dav, length(states))
+      refresh!(dav, Vecs, custom_dots)
+      output_iteration(it, -1.0, time_ns() - t0, energies...)
+      states = [1:nstates;]
+      continue
+    end
+    states2do = Int[]
+    maxNormR = 0.0
+    for st in 1:nstates
+      get_residual!(dav, (V1,), st)
+      NormR1 = calc_singles_norm(V1)
+      NormR = NormR1
+      maxNormR = max(maxNormR, NormR)
+      converged = NormR < EC.options.eom.thr
+      output_state(st, NormR, energies[st]; converged=converged)
+      if !converged
+        U1 .= df_new_singles_trial(EC, V1, energies[st], shift)
+        add_trial_vector!(dav, Vecs, st, custom_dots)
+        push!(states2do, st)
+      end
+      #println(string(st) * "U1")
+      #save!(EC, string(st) * "U1", U1)
+      #display(U1)
+    end
+    output_iteration(it, maxNormR, time_ns() - t0, energies...)
+    if isempty(states2do)
+      println("Converged")
+      break
+    end
+    states = states2do
+  end
+  # store the final eigenvectors
+  excitation_level = 1
+  mainfilename, descr = save_or_start_file(EC, "X", excitation_level)
+  if mainfilename != ""
+    for st in 1:nstates
+      filename = mainfilename*"_$excitation_level"*"^$st"
+      println("Saving $descr for state $st to $filename")
+      get_eigenvector!(dav, (U1,), st)
+      save!(EC, filename, U1, description=descr)
+    end
+  end
+  #save!(EC, "U1", U1)
+  return energies
+end
+
+"""
+    df_cis_homo_lumo_guess(EC, nstates)
+
+  generate a CIS starting guess for nstates 
+  by preparing a CIS matrix around the HOMO-LUMO and diagonalizing it
+"""
+function df_cis_homo_lumo_guess(EC, nstates)
+  noa = nstates
+  nva = max(nstates, EC.options.davidson.maxdav)
+  SP = EC.space
+  noa = min(noa, length(SP['o']))
+  nva = min(nva, length(SP['v']))
+  spo = SP['o'][end-noa+1:end]
+  spv = SP['v'][1:nva]
+  f_mm = load2idx(EC, "f_mm")
+  f_oo = f_mm[spo, spo]
+  f_vv = f_mm[spv, spv]
+  HH = zeros(nva, noa, nva, noa)
+  for i = 1:noa
+    for j = 1:noa
+      HH[:,i,:,j] = f_vv .- f_oo[i,j]
+    end
+  end
+  
+  mmLfile, mmL = mmap3idx(EC, "mmL")
+  ovL = mmL[spo,spv,:]
+  vvL = mmL[spv,spv,:]
+  voL = mmL[spv,spo,:]
+  ooL = mmL[spo,spo,:]
+  
+  @mtensor HH[a,i,b,j] += 2 * ovL[j,b,L] * voL[a,i,L]
+  @mtensor HH[a,i,b,j] -= vvL[a,b,L] * ooL[j,i,L]
+    
+  close(mmLfile)  
+
+  vals, vecs = eigen(Hermitian(reshape(HH, (nva*noa, nva*noa))))
+  return vals[1:nstates], reshape(vecs[:,1:nstates], (nva, noa, nstates))
+end
+
+"""
+    df_new_singles_trial(EC, R1, omega, shift)
+
+  Calculate new singles trial vector with density fitting.
+"""
+function df_new_singles_trial(EC, R1, omega, shift)
+  ϵo, ϵv = orbital_energies(EC)
+  U1 = deepcopy(R1)
+  omega -= shift
+  for I ∈ CartesianIndices(U1)
+    a,i = Tuple(I)
+    U1[I] /= -(ϵv[a] - ϵo[i] - omega)
+  end
+  vnorm = norm(U1)
+  U1 ./= vnorm
+  return U1
+end
+
+end # module EOM
diff --git a/src/eom/svd_dcsd.jl b/src/eom/svd_dcsd.jl
new file mode 100644
index 00000000..fc68ce2d
--- /dev/null
+++ b/src/eom/svd_dcsd.jl
@@ -0,0 +1,351 @@
+"""
+This file contains all relevant functions of EOM-SVD-DCSD
+"""
+
+"""
+    calc_svd_eom(EC::ECInfo, method::ECMethod)
+
+  Calculate decomposed closed-shell EOM-DCSD.
+
+  Currently only DC methods are supported.
+  DF integrals are used (have to be calculated before).
+"""
+function calc_svd_eom(EC::ECInfo, method::ECMethod)
+  t0 = time_ns()
+  nstates = EC.options.eom.nstates
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  ϵo, ϵv = orbital_energies(EC) 
+  dav = Davidson(EC, nstates; hermitian=false)
+  states = [1:nstates;]
+  
+  energies = calc_df_eom(EC,ECMethod("EOM-CCS"))
+  println("*******************************************************************************************")
+  display(energies)
+  #calc_eom(EC,ECMethod("EOM-CCS"))  
+
+  U1 = zeros(nvirt, nocc)
+  U2 = zeros(nvirt, nvirt, nocc, nocc)
+  Vecs = (U1, U2)
+  custom_dots = (calc_cs_singles_dot, calc_cs_doubles_dot)
+# load the CIS eigenvectors
+  excitation_level = 1
+  mainfilename, descr = save_or_start_file(EC, "X", excitation_level, false)
+  if mainfilename != ""
+    for st in 1:nstates
+      filename = mainfilename*"_$excitation_level"*"^$st"
+      if file_exists(EC, filename)
+        println("Reading $descr from file $filename")
+        load!(EC, filename, U1)
+        add_trial_vector!(dav, Vecs, st, custom_dots)
+        #display(U1)
+
+        w_laplace, t_laplace = get_laplace_quadrature(ϵo, ϵv, EC.options.laplace.npoints,
+                                                      algo=EC.options.laplace.algo,εexc_state=energies[st])
+        #println(w_laplace)
+        #println(t_laplace)
+        
+        ooLfile, dv_ooL = mmap3idx(EC, "d_ooL")
+        vvLfile, dv_vvL = mmap3idx(EC, "d_vvL") 
+        nL = size(dv_ooL, 3)
+         
+        @mtensor A[a,i,L] := dv_vvL[a,e,L] * U1[e,i]
+        @mtensor A[a,i,L] -= dv_ooL[m,i,L] * U1[a,m]
+    
+        close(ooLfile)
+        close(vvLfile) 
+ 
+        TA = zeros(nvirt, nocc, nL*length(t_laplace))
+        for q in eachindex(t_laplace)
+          tq = t_laplace[q]
+          wq = w_laplace[q]
+          for a in 1:nvirt, i in 1:nocc
+            fac = sqrt(abs(wq)) * exp(-tq * (ϵv[a] - ϵo[i]-(0.5*energies[st])))
+            for L in 1:nL
+               TA[a,i,L+((q-1)*nL)] = A[a,i,L] * fac
+            end
+          end
+        end
+        tol2 = sqrt(EC.options.eom.ampsvdtol)
+        First_UaiX = svd_decompose(reshape(TA, (nvirt*nocc,nL*length(t_laplace))), nvirt, nocc, tol2)
+
+        svd_space_option = EC.options.eom.svd_space_option 
+
+        if svd_space_option == 1
+         println("Option 1")
+          voLfile, dv_voL = mmap3idx(EC, "d_voL")
+          for q in eachindex(t_laplace)
+            tq = t_laplace[q]
+            wq = w_laplace[q]
+            for a in 1:nvirt, i in 1:nocc
+              fac = sqrt(abs(wq)) * exp(-tq * (ϵv[a] - ϵo[i]-(0.5*energies[st])))
+              for L in 1:nL
+                 TA[a,i,L+((q-1)*nL)] = dv_voL[a,i,L] * fac
+              end
+            end
+          end
+          close(voLfile)
+          @mtensor TAP[a,i,L] := TA[a,i,L] - First_UaiX[a,i,bX] * First_UaiX[b,j,bX] * TA[b,j,L]
+          Second_UaiX = svd_decompose(reshape(TAP, (nvirt*nocc,nL*length(t_laplace))), nvirt, nocc, tol2)
+          Combination_UaiX = cat(First_UaiX, Second_UaiX, dims=3)
+          println(size(First_UaiX)) 
+          println(size(Second_UaiX)) 
+          println(size(Combination_UaiX))         
+          UaiX = svd_decompose(reshape(Combination_UaiX, (nvirt*nocc,size(Combination_UaiX)[3])), nvirt, nocc, tol2) 
+        
+        elseif svd_space_option == 2
+          println("Option 2")
+          UaiX = First_UaiX
+        
+        elseif svd_space_option == 3 
+          println("Option 3")
+          R2 = calc_R2_df_cis_pert_d(EC, U1)
+          new_doubles_trial!(R2, ϵo, ϵv, energies[st], 0) #replaces R2 with U2        
+          ovLfile, dv_ovL = mmap3idx(EC, "d_ovL")
+          @mtensor A[a,i,L] := R2[a,b,i,j] * dv_ovL[j,b,L]
+          close(ovLfile) 
+          UaiX = svd_decompose(reshape(A, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+        
+        elseif svd_space_option == 4
+          println("Option 4") 
+          R2 = calc_R2_df_cis_pert_d(EC, U1)
+          new_doubles_trial!(R2, ϵo, ϵv, energies[st], 0) #replaces R2 with U2
+          println(size(R2))          
+          println(size(First_UaiX))
+          @mtensor A[a,i,X] := R2[a,b,i,j] * First_UaiX[b,j,X]
+          println(size(First_UaiX)[3])
+          UaiX = svd_decompose(reshape(A, (nvirt*nocc,size(First_UaiX)[3])), nvirt, nocc, tol2)
+       
+        elseif svd_space_option == 5
+          println("Option 5")
+          voLfile, dv_voL = mmap3idx(EC, "d_voL")
+          for q in eachindex(t_laplace)
+            tq = t_laplace[q]
+            wq = w_laplace[q]
+            for a in 1:nvirt, i in 1:nocc
+              fac = sqrt(abs(wq)) * exp(-tq * (ϵv[a] - ϵo[i]-(0.5*energies[st])))
+              for L in 1:nL
+                 TA[a,i,L+((q-1)*nL)] = dv_voL[a,i,L] * fac
+              end
+            end
+          end
+          close(voLfile)
+          @mtensor TAP[a,i,L] := TA[a,i,L] - First_UaiX[a,i,bX] * First_UaiX[b,j,bX] * TA[b,j,L]
+          Second_UaiX = svd_decompose(reshape(TAP, (nvirt*nocc,nL*length(t_laplace))), nvirt, nocc, tol2)
+          Combination_UaiX = cat(First_UaiX, Second_UaiX, dims=3)
+          #println(size(First_UaiX))
+          #println(size(Second_UaiX))
+          #println(size(Combination_UaiX))
+          UaiX = svd_decompose(reshape(Combination_UaiX, (nvirt*nocc,size(Combination_UaiX)[3])), nvirt, nocc, tol2)
+          R2 = calc_R2_df_cis_pert_d(EC, U1)
+          new_doubles_trial!(R2, ϵo, ϵv, energies[st], 0) #replaces R2 with U2
+          println(size(R2))
+          println(size(First_UaiX))
+          @mtensor A[a,i,X] := R2[a,b,i,j] * UaiX[b,j,X]
+          println(size(First_UaiX)[3])
+          UaiX = svd_decompose(reshape(A, (nvirt*nocc,size(A)[3])), nvirt, nocc, tol2)
+
+        else
+          println("Option decomposition of full U2")
+          R2 = calc_R2_df_cis_pert_d(EC, U1)
+          new_doubles_trial!(R2, ϵo, ϵv, energies[st], 0) #replaces R2 with U2
+          UaiX = svd_decompose(reshape(permutedims(R2, (1,3,2,4)), (nvirt*nocc,nvirt*nocc)), nvirt, nocc, sqrt(EC.options.eom.ampsvdtol))
+        end
+
+        save!(EC, "C_voX^$st", UaiX)        
+
+      else
+        error("File $filename not found, cannot read CIS eigenvector")
+      end
+    end
+  else
+    error("No file found for CIS eigenvectors")
+  end
+
+  
+  for it in 1:EC.options.eom.maxit
+    t1 = time_ns()
+    for st in states
+      get_current_trial_vector!(dav, Vecs, st)
+      V1, V2 = calc_eom_svd_au(EC, Vecs..., st) 
+      add_product_vector!(dav, (V1,V2), st, custom_dots)
+    end
+    energies = perform!(dav)
+    if do_refresh(dav, length(states))
+      refresh!(dav, Vecs, custom_dots)
+      output_iteration(it, -1.0, time_ns() - t0, energies...)
+      states = [1:nstates;]
+      continue
+    end
+    states2do = Int[]
+    maxNormR = 0.0
+    for st in 1:nstates
+      get_residual!(dav, Vecs, st)
+      NormR1 = calc_singles_norm(Vecs[1])
+      NormR2 = calc_doubles_norm(Vecs[2])
+      NormR = NormR1 + NormR2
+      maxNormR = max(maxNormR, NormR)
+      converged = NormR < EC.options.eom.thr
+      output_state(st, NormR, energies[st]; converged=converged)
+      if !converged
+        new_trial_vector!(EC, Vecs, energies[st])
+        add_trial_vector!(dav, Vecs, st, custom_dots)
+        push!(states2do, st)
+      end
+    end
+    output_iteration(it, maxNormR, time_ns() - t0, energies...)
+    if isempty(states2do)
+      println("Converged")
+      break
+    end
+    states = states2do
+  end
+end
+
+
+"""
+    calc_eom_svd_au(EC::ECInfo, U1, U2, st)
+
+  Calculate singles and doubles AUs for SVD-EOM-DCSD.
+"""
+function calc_eom_svd_au(EC::ECInfo, U1, U2, st)
+  t1 = time_ns()
+  mem1 = free_memory()
+  U_voX = load3idx(EC, "C_voX")
+  @mtensor U_oXv[k,X,c] := U_voX[c,k,X]
+  bU_vobX = load3idx(EC, "C_voX^$st")
+  @mtensor bU_obXv[k,bX,c] := bU_vobX[c,k,bX]
+  #display(UvoX)
+  
+  T2 = load4idx(EC,"T_vvoo")
+  @mtensor U_bXbX[bX,bY] := U2[a,b,i,j] * bU_obXv[i,bX,a] * bU_obXv[j,bY,b]   
+ 
+  #decomposed amplitudes
+  @mtensor T_XX[X,Y] := T2[a,b,i,j] * U_voX[b,j,Y] * U_voX[a,i,X]
+  #display(T_XX)
+  
+  #load df coeff
+  ovLfile, v_ovL = mmap3idx(EC, "d_ovL") #should be same as non-dressed ovL
+  voLfile, dv_voL = mmap3idx(EC, "d_voL")
+  ooLfile, dv_ooL = mmap3idx(EC, "d_ooL")
+  vvLfile, dv_vvL = mmap3idx(EC, "d_vvL")
+
+  #load dressed fock matrices
+  SP = EC.space
+  dfock = load2idx(EC, "df_mm")
+  dfoo = dfock[SP['o'], SP['o']]
+  dfov = dfock[SP['o'], SP['v']] #only internally dressed
+  dfvo = dfock[SP['v'], SP['o']] 
+  dfvv = dfock[SP['v'], SP['v']]
+
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  nX = size(T_XX, 1)
+  nL = size(v_ovL, 3)
+
+  #@buffer buf(lenbuf) begin
+  @mtensor tT2[a,b,i,j] := 2 * T2[a,b,i,j] - T2[b,a,i,j]          
+  @mtensor Y_voL[b,j,L] := v_ovL[l,d,L] * tT2[d,b,l,j]  
+  
+  @mtensor tU2[a,b,i,j] := 2 * U2[a,b,i,j] - U2[b,a,i,j] 
+  @mtensor tY_voL[b,j,L] := v_ovL[l,d,L] * tU2[d,b,l,j] 
+  
+  @mtensor A[k,bX,c,L] := dv_vvL[a,c,L] * bU_obXv[k,bX,a]
+  @mtensor v_bXbXL[bX,bX',L] := A[k,bX,c,L] * bU_vobX[c,k,bX']
+  
+  @mtensor dv_bXbXL[bX,bX',L] := v_bXbXL[bX,bX',L] 
+  @mtensor A[i,bX,k,bX'] := bU_obXv[i,bX,c] * bU_vobX[c,k,bX']
+  @mtensor dv_bXbXL[bX,bX',L] -= dv_ooL[k,i,L] * A[i,bX,k,bX']
+ 
+  @mtensor bv_ooL[k,m,L] := v_ovL[k,e,L] * U1[e,m]
+ 
+  @mtensor A[i,bX,j,X'] := U_voX[a,j,X'] * bU_obXv[i,bX,a]
+  @mtensor bv_bXXL[bX,X',L] := bv_ooL[j,i,L] * A[i,bX,j,X']
+  
+  @mtensor A[m,i,X',L] := v_ovL[m,c,L] * U_voX[c,i,X']
+  @mtensor B[i,bX,m] := U1[a,m] * bU_obXv[i,bX,a]
+  @mtensor bv_bXXL[bX,X',L] += A[m,i,X',L] * B[i,bX,m]
+  
+  @mtensor A[j,bY,d,L] := dv_vvL[b,d,L] * bU_obXv[j,bY,b]
+  @mtensor dv_bXXL[bY,Y',L] := - A[j,bY,d,L] * U_voX[d,j,Y'] 
+  @mtensor A[j,bY,l,Y'] := U_voX[b,l,Y'] * bU_obXv[j,bY,b]
+  @mtensor dv_bXXL[bY,Y',L] += A[j,bY,l,Y'] * dv_ooL[l,j,L]
+  
+  @mtensor dx_vv[a,c] := dfvv[a,c] 
+  @mtensor dx_vv[a,c] -= 0.5 * Y_voL[a,k,L] * v_ovL[k,c,L]
+  
+  @mtensor dx_oo[k,i] := dfoo[k,i] 
+  @mtensor dx_oo[k,i] += 0.5 * Y_voL[c,i,L] * v_ovL[k,c,L]
+  
+  @mtensor bv_L[L] := v_ovL[m,e,L] * U1[e,m]
+  @mtensor bv_voL[a,m,L] := dv_vvL[a,e,L] * U1[e,m]
+
+  @mtensor bv_vv[a,d] := 2 * bv_L[L] * dv_vvL[a,d,L] 
+  @mtensor bv_vv[a,d] -= bv_voL[a,m,L] * v_ovL[m,d,L]
+
+  @mtensor bv_oo[k,i] := 2 * bv_L[L] * dv_ooL[k,i,L] 
+  @mtensor bv_oo[k,i] -= bv_ooL[k,m,L] * dv_ooL[m,i,L]
+
+  @mtensor bv_vo[a,i] := 2 * bv_L[L] * dv_voL[a,i,L] 
+  @mtensor bv_vo[a,i] -= bv_voL[a,m,L] * dv_ooL[m,i,L]
+
+  @mtensor bv_ov[k,b] := 2 * bv_L[L] * v_ovL[k,b,L] 
+  @mtensor bv_ov[k,b] -= bv_ooL[k,m,L] *  v_ovL[m,b,L]
+
+  @mtensor A[a,k,c,i] := dv_vvL[a,c,L] * dv_ooL[k,i,L]
+  @mtensor dv_vobX[a,i,bX] := A[a,k,c,i] * bU_vobX[c,k,bX]
+
+  @mtensor A[m,k,c,i] := v_ovL[m,c,L] * dv_ooL[k,i,L]
+  @mtensor B[m,i,X] := A[m,k,c,i] * U_voX[c,k,X]
+  @mtensor bv_voX[a,i,X] := B[m,i,X] * U1[a,m]
+  @mtensor A[a,k,c,i] := bv_ooL[k,i,L] * dv_vvL[a,c,L]
+  @mtensor bv_voX[a,i,X] -= A[a,k,c,i] * U_voX[c,k,X]
+
+
+
+  @mtensor AU1[a,i] := - dfoo[m,i] * U1[a,m]
+  @mtensor AU1[a,i] += dfvv[a,e] * U1[e,i]
+  @mtensor AU1[a,i] += bv_vo[a,i] 
+  @mtensor AU1[a,i] += bv_ov[j,b] * tT2[a,b,i,j]
+  @mtensor A[m,i]  := Y_voL[b,i,L] * v_ovL[m,b,L] 
+  @mtensor AU1[a,i] -= A[m,i] * U1[a,m]
+  @mtensor AU1[a,i] -= Y_voL[a,j,L] * bv_ooL[j,i,L]
+  @mtensor AU1[a,i] += dfov[m,e] * tU2[a,e,i,m] 
+  @mtensor AU1[a,i] += dv_vvL[a,f,L] * tY_voL[f,i,L] 
+  @mtensor AU1[a,i] -= dv_ooL[n,i,L] * tY_voL[a,n,L] 
+  
+  @mtensor A[a,i,L] := dv_vvL[a,e,L] * U1[e,i]
+  @mtensor A[a,i,L] -= dv_ooL[m,i,L] * U1[a,m]
+  @mtensor A[a,i,L] += tY_voL[a,i,L]
+  @mtensor B[b,j,L] := dv_voL[b,j,L] + Y_voL[b,j,L]
+  @mtensor Q[a,b,i,j] := A[a,i,L] * B[b,j,L] 
+  @mtensor A[bX,Y',L] := bv_bXXL[bX,X',L] * T_XX[X',Y']
+  @mtensor B[bX,bY] := A[bX,Y',L] * dv_bXXL[bY,Y',L]
+  @mtensor A[bX,bY',L] := 0.5 * dv_bXbXL[bX,bX',L] * U_bXbX[bX',bY']
+  @mtensor B[bX,bY] += A[bX,bY',L] * dv_bXbXL[bY,bY',L]
+  @mtensor C[bX,b,j] := B[bX,bY] * bU_vobX[b,j,bY]
+  @mtensor Q[a,b,i,j] += C[bX,b,j] * bU_vobX[a,i,bX]
+  @mtensor A[a,d] := - dfov[m,d] * U1[a,m]  
+  @mtensor A[a,d] += bv_vv[a,d]
+  @mtensor A[a,d] -= 0.5 * tY_voL[a,k,L] * v_ovL[k,d,L]
+  @mtensor Q[a,b,i,j] += A[a,d] * T2[d,b,i,j]
+  @mtensor A[k,i] := - dfov[k,e] * U1[e,i]
+  @mtensor A[k,i] -= bv_oo[k,i]
+  @mtensor A[k,i] -= 0.5 * tY_voL[e,i,L] * v_ovL[k,e,L]
+  @mtensor Q[a,b,i,j] += A[k,i] * T2[a,b,k,j]
+  @mtensor Q[a,b,i,j] += dx_vv[a,e] * U2[e,b,i,j]
+  @mtensor Q[a,b,i,j] -= dx_oo[m,i]* U2[a,b,m,j]
+  @mtensor A[bX,b,j]  := bU_obXv[m,bX,e] * U2[e,b,m,j]
+  @mtensor Q[a,b,i,j] -= dv_vobX[a,i,bX] * A[bX,b,j]
+  @mtensor A[X,b,j] := U_oXv[k,X,c] * T2[c,b,k,j]
+  @mtensor Q[a,b,i,j] += bv_voX[a,i,X] * A[X,b,j]
+
+  @mtensor AU2[a,b,i,j] := Q[a,b,i,j] + Q[b,a,j,i]
+  #end
+  
+  close(voLfile)
+  close(ovLfile)
+  close(ooLfile)
+  close(vvLfile)
+  return AU1, AU2
+end
diff --git a/src/fci/fci.jl b/src/fci/fci.jl
new file mode 100644
index 00000000..9e28e4b8
--- /dev/null
+++ b/src/fci/fci.jl
@@ -0,0 +1,35 @@
+"""
+FCI Module
+
+This module contains a translation of the FCI C++ code of Gerald Knizia and
+extensions for selected CI and CIPHI (CIΦ - Selected CI via Perturbation, Heat-Bath and Iterations).
+"""
+module FCI
+
+using LinearAlgebra
+using Printf
+using StridedViews
+using TensorOperations
+using Buffers
+
+using ..ElemCo.ECInfos
+using ..ElemCo.FciDumps
+using ..ElemCo.Utils
+using ..ElemCo.AbstractEC: AbstractDeterminant
+
+# Export main types and functions
+export FCIContext
+export CIPHIContext  # Lightweight context for CIPHI
+export run_fci!
+export run_ciphi!
+
+include("fci_types.jl")
+include("fci_vec.jl")
+include("fci_ciphi_context.jl")
+include("fci_ops.jl")
+include("fci_main.jl")
+include("sci_main.jl")
+include("fci_pspace.jl")
+include("fci_davidson.jl")
+
+end # module FCI
diff --git a/src/fci/fci_ciphi_context.jl b/src/fci/fci_ciphi_context.jl
new file mode 100644
index 00000000..a1530401
--- /dev/null
+++ b/src/fci/fci_ciphi_context.jl
@@ -0,0 +1,261 @@
+"""
+    HamiltonianTerm
+
+Abstract base type for Hamiltonian terms.
+"""
+abstract type HamiltonianTerm end
+
+"""
+    FCIContext
+
+Main FCI calculation context.
+"""
+mutable struct FCIContext{OPattern}
+  fcidump::QFDump
+  options::FCIOptions
+  n_orb::Int
+  n_elec::Tuple{Int,Int}
+  adr_a::OrbStringAdrTable{OPattern}
+  adr_b::OrbStringAdrTable{OPattern}
+  coeff::FCIVector{OPattern}
+  resid::FCIVector{OPattern}
+  diag_h::FCIVector{OPattern}
+  absorb_1e::Bool
+  hamiltonian_terms::Vector{HamiltonianTerm}
+  reference_det::Determinant{OPattern}
+  mod_core_h_a::Matrix{Scalar}
+  mod_core_h_b::Matrix{Scalar}
+  basis_a::Matrix{Scalar}
+  basis_b::Matrix{Scalar}
+  rdm1_a::Matrix{Scalar}
+  rdm1_b::Matrix{Scalar}
+  rdm2::Union{Nothing, Array{Scalar, 4}}  # 2-RDM (optional)
+  energy_fci::Scalar
+  energy_ptrace::Scalar
+  method_name::String
+  pspace_data::PSpaceData{OPattern}  # P-space calculation data
+  heval_data::HEvalData              # Precomputed arrays for diagonal and Fock elements
+  int1a::Matrix{Scalar}              # Reference to one-electron integrals for alpha spin
+  int1b::Matrix{Scalar}              # Reference to one-electron integrals for beta spin
+  int2aa::Array{Scalar,4}            # Reference to two-electron integrals for alpha-alpha spin
+  int2bb::Array{Scalar,4}            # Reference to two-electron integrals for beta-beta spin
+  int2ab::Array{Scalar,4}            # Reference to two-electron integrals for alpha-beta spin
+
+  function FCIContext{OPattern}(fcidump::QFDump, options::FCIOptions = FCIOptions(); occa=nothing, occb=nothing) where OPattern
+    n_elec = headvar(fcidump, "NELEC", Int) 
+    n_orb = headvar(fcidump, "NORB", Int)
+    ms2 = headvar(fcidump, "MS2", Int)
+    n_alpha = (n_elec + ms2) ÷ 2
+    n_beta = (n_elec - ms2) ÷ 2
+    # Initialize FCI vectors
+    coeff = FCIVector{OPattern}(n_elec, n_orb, ms2, false)
+    resid = FCIVector{OPattern}(n_elec, n_orb, ms2, false)
+    diag_h = FCIVector{OPattern}(n_elec, n_orb, ms2, false)
+
+    # Select integrals based on RHF vs UHF
+    if fcidump.uhf
+      # UHF: Use spin-separated integrals
+      if length(fcidump.int1a) == 0 || length(fcidump.int1b) == 0
+        error("UHF calculation requires int1a, int1b integrals")
+      end
+      if length(fcidump.int2aa) == 0 || length(fcidump.int2bb) == 0 || length(fcidump.int2ab) == 0
+        error("UHF calculation requires int2aa, int2bb, int2ab integrals")
+      end
+
+      mod_core_h_a = copy(fcidump.int1a)
+      mod_core_h_b = copy(fcidump.int1b)
+    else
+      # RHF: Use spatial integrals
+      mod_core_h_a = copy(fcidump.int1)
+      mod_core_h_b = copy(fcidump.int1)
+    end
+
+    if occa !== nothing && occb !== nothing
+      # User provided occupation patterns for reference determinant
+      if length(occa) != n_alpha || length(occb) != n_beta
+        error("Provided occupation patterns do not match n_alpha/n_beta")
+      end
+      reference_det = Determinant{OPattern}(occa, occb)
+    else
+      # HF determinant: occupy first n_alpha/n_beta orbitals
+      alpha_pattern = (OPattern(1) << n_alpha) - OPattern(1)
+      beta_pattern = (OPattern(1) << n_beta) - OPattern(1)
+      reference_det = Determinant(alpha_pattern, beta_pattern)
+    end
+
+    if fcidump.uhf
+      int1a = fcidump.int1a
+      int1b = fcidump.int1b
+      int2aa = fcidump.int2aa
+      int2bb = fcidump.int2bb
+      int2ab = fcidump.int2ab
+    else
+      int1a = fcidump.int1
+      int1b = fcidump.int1
+      int2aa = fcidump.int2
+      int2bb = fcidump.int2
+      int2ab = fcidump.int2
+    end
+
+    context = new{OPattern}(
+      fcidump,
+      options,
+      n_orb,
+      (n_alpha, n_beta),
+      coeff.adr_a,
+      coeff.adr_b,
+      coeff,
+      resid,
+      diag_h,
+      true,
+      HamiltonianTerm[],  # Set absorb_1e = true by default
+      reference_det,
+      mod_core_h_a,
+      mod_core_h_b,
+      Matrix{Scalar}(I, n_orb, n_orb),
+      Matrix{Scalar}(I, n_orb, n_orb),
+      zeros(Scalar, n_orb, n_orb),
+      zeros(Scalar, n_orb, n_orb),
+      nothing,  # rdm2 - not computed by default
+      0.0,
+      0.0,
+      fcidump.uhf ? "UHF-FCI" : "FCI",
+      PSpaceData{OPattern}(),
+      HEvalData(),  # computed later if needed
+      int1a, int1b, int2aa, int2bb, int2ab
+    )
+
+    # Initialize Hamiltonian terms
+    init_hamiltonian_terms!(context)
+
+    return context
+  end
+end
+
+# Convenience constructor that defaults to UInt64
+FCIContext(fcidump::QFDump, options::FCIOptions = FCIOptions(); kwargs...) = FCIContext{UInt64}(fcidump, options; kwargs...)
+
+
+"""
+    CIPHIContext
+
+Lightweight context for CIPHI (CIΦ - CI via Perturbative and Heat-Bath Iterative selection) calculations.
+
+Unlike FCIContext, CIPHIContext does NOT pre-compute full-space address tables
+or diagonal Hamiltonian elements. Instead, it only stores the minimal data needed:
+- Integral data (FCIDump)
+- Calculation options (CIPHIOptions)
+- System size parameters
+- Modified core Hamiltonian (for correct diagonal element calculation)
+
+Address tables and diagonal elements are computed on-demand only for the selected
+determinants during CIPHI iterations. This provides:
+- Faster initialization (no full-space addressing)
+- Lower memory usage (proportional to N_selected, not N_determinants)
+- Better scaling for large orbital spaces
+
+# Fields
+- `fcidump::FCIDump` - Integral data
+- `options::CIPHIOptions` - CIPHI-specific calculation options
+- `n_orb::Int` - Number of spatial orbitals
+- `n_elec::Tuple{Int,Int}` - (n_alpha, n_beta) electron counts
+- `reference_det::Determinant` - Reference determinant
+- `mod_core_h_a::Matrix{Scalar}` - Modified core Hamiltonian for alpha spin
+- `mod_core_h_b::Matrix{Scalar}` - Modified core Hamiltonian for beta spin
+- `heval_data::HEvalData` - Precomputed arrays for diagonal and Fock elements
+"""
+mutable struct CIPHIContext{OPattern}
+  fcidump::QFDump
+  options::CIPHIOptions
+  n_orb::Int
+  n_elec::Tuple{Int,Int}
+  reference_det::Determinant{OPattern}
+  mod_core_h_a::Matrix{Scalar}
+  mod_core_h_b::Matrix{Scalar}
+  heval_data::HEvalData              # Precomputed heval_data arrays for diagonal and Fock elements
+  int1a::Matrix{Scalar}              # Reference to one-electron integrals for alpha spin
+  int1b::Matrix{Scalar}              # Reference to one-electron integrals for beta spin
+  int2aa::Array{Scalar,4}            # Reference to two-electron integrals for alpha-alpha spin
+  int2bb::Array{Scalar,4}            # Reference to two-electron integrals for beta-beta spin
+  int2ab::Array{Scalar,4}            # Reference to two-electron integrals for alpha-beta spin
+
+  function CIPHIContext{OPattern}(fcidump::QFDump, options::CIPHIOptions = CIPHIOptions(); occa=nothing, occb=nothing) where OPattern
+    n_orb = headvar(fcidump, "NORB", Int)
+    n_elec = headvar(fcidump, "NELEC", Int)
+    ms2 = headvar(fcidump, "MS2", Int)
+    is_uhf = fcidump.uhf
+
+    # Validate integrals
+    if is_uhf
+      if length(fcidump.int1a) == 0 || length(fcidump.int1b) == 0
+        error("UHF-based calculation requires int1a, int1b integrals")
+      end
+      if length(fcidump.int2aa) == 0 || length(fcidump.int2bb) == 0 || length(fcidump.int2ab) == 0
+        error("UHF-based calculation requires int2aa, int2bb, int2ab integrals")
+      end
+    else
+      if length(fcidump.int1) == 0 || length(fcidump.int2) == 0
+        error("RHF calculation requires int1, int2 integrals")
+      end
+    end
+
+    # Compute modified core Hamiltonian (needed for correct diagonal elements)
+    # This matches the calculation in FCIContext.init_hamiltonian_terms!
+    if is_uhf
+      # UHF: use spin-separated integrals
+      mod_core_h_a = copy(fcidump.int1a)
+      mod_core_h_b = copy(fcidump.int1b)
+      int2aa = fcidump.int2aa
+      int2bb = fcidump.int2bb
+    else
+      # RHF: use spatial integrals
+      mod_core_h_a = copy(fcidump.int1)
+      mod_core_h_b = copy(fcidump.int1)
+      int2aa = fcidump.int2
+      int2bb = fcidump.int2
+    end
+    @tensor mod_core_h_a[m,n] -= 0.5 * int2aa[m,i,i,n]
+    @tensor mod_core_h_b[m,n] -= 0.5 * int2bb[m,i,i,n]
+
+    n_alpha = (n_elec + ms2) ÷ 2
+    n_beta = (n_elec - ms2) ÷ 2
+    if occa !== nothing && occb !== nothing
+      # User provided occupation patterns for reference determinant
+      if length(occa) != n_alpha || length(occb) != n_beta
+        error("Provided occupation patterns do not match n_alpha/n_beta")
+      end
+      reference_det = Determinant{OPattern}(occa, occb)
+    else
+      # HF determinant: occupy first n_alpha/n_beta orbitals
+      alpha_pattern = (OPattern(1) << n_alpha) - OPattern(1)
+      beta_pattern = (OPattern(1) << n_beta) - OPattern(1)
+      reference_det = Determinant(alpha_pattern, beta_pattern)
+    end
+
+    if fcidump.uhf
+      int1a = fcidump.int1a
+      int1b = fcidump.int1b
+      int2aa = fcidump.int2aa
+      int2bb = fcidump.int2bb
+      int2ab = fcidump.int2ab
+    else
+      int1a = fcidump.int1
+      int1b = fcidump.int1
+      int2aa = fcidump.int2
+      int2bb = fcidump.int2
+      int2ab = fcidump.int2
+    end
+
+    context = new{OPattern}(fcidump, options, n_orb, (n_alpha, n_beta), reference_det,
+        mod_core_h_a, mod_core_h_b, HEvalData(), int1a, int1b, int2aa, int2bb, int2ab)
+
+    # Initialize Hamiltonian terms
+    init_hamiltonian_terms!(context)
+    return context
+  end
+end
+
+# Convenience constructor that defaults to UInt128
+CIPHIContext(fcidump::QFDump, options::CIPHIOptions = CIPHIOptions(); kwargs...) = CIPHIContext{UInt128}(fcidump, options; kwargs...)
+
+is_hermitian(ctx::Union{CIPHIContext, FCIContext}) = !is_similarity_transformed(ctx.fcidump)
\ No newline at end of file
diff --git a/src/fci/fci_davidson.jl b/src/fci/fci_davidson.jl
new file mode 100644
index 00000000..ad3d502a
--- /dev/null
+++ b/src/fci/fci_davidson.jl
@@ -0,0 +1,1050 @@
+# fci_davidson.jl - Davidson diagonalization algorithms
+
+"""
+Davidson Diagonalization Module
+
+This module contains the Davidson iterative diagonalization algorithm for FCI calculations,
+including the Jacobi-Davidson preconditioner with P-Q space coupling.
+
+Main entry point: `davidson_fci!`
+"""
+
+"""
+    inject_pspace_to_full!(c::FCIVector, c_pspace::Vector{Scalar}, 
+                          pspace_data::PSpaceData)
+
+Map P-space correction vector back to full CI space.
+Sets coefficients at P-space determinant positions.
+"""
+function inject_pspace_to_full!(c::FCIVector, c_pspace::AbstractVector, pspace_data::PSpaceData)
+  for i in 1:(pspace_data.n_pspace)
+    addr = pspace_data.indices[i]
+    c.data[addr] = c_pspace[i]
+  end
+  return nothing
+end
+
+"""
+    solve_projected_pspace_system(r_P::Vector{Scalar}, u_P::Vector{Scalar}, 
+                                  theta::Scalar, pspace_data::PSpaceData, 
+                                  shift::Scalar, alpha::Scalar)
+
+Solve the projected P-space correction equation with Q-space coupling:
+    [(I - u_P*u_P^T)(H_PP - θI)(I - u_P*u_P^T) + α*u_P*u_P^T] t_P = r_P
+
+This is part of the Jacobi-Davidson P-Q coupled preconditioner algorithm.
+The α term accounts for energy shift from Q-space component of Ritz vector.
+
+Arguments:
+- r_P: Residual vector in P-space
+- u_P: Current Ritz vector in P-space (should be normalized)
+- theta: Current Ritz value (approximate eigenvalue)
+- pspace_data: P-space data structure with Hamiltonian
+- shift: Level shift for regularization
+- alpha: Q-space energy shift term (α = u_Q^T(H_QQ - E)u_Q)
+
+Returns: Correction vector t_P (orthogonal to u_P)
+"""
+function solve_projected_pspace_system(r_P::Vector{Scalar}, u_P::Vector{Scalar}, 
+                                       theta, pspace_data::PSpaceData, shift, alpha)
+  n_p = pspace_data.n_pspace
+  H_P = pspace_data.hamiltonian
+  
+  # Build operator: A = H_P - (θ - shift)*I
+  A = copy(H_P)
+  for i in 1:n_p
+    A[i, i] -= (theta - shift)
+  end
+  
+  # Apply left projection: A_left = (I - u_P*u_P^T) * A
+  A -= u_P * (u_P' * A) 
+  # Apply right projection: A_proj = A_left * (I - u_P*u_P^T)
+  A -= (A * u_P) * u_P' 
+  
+  # Add α u_P*u_P^T
+  A += alpha * u_P * u_P'
+
+  # Solve: A_proj * t_P = r_P
+  t_P = A \ r_P
+  
+  return t_P
+end
+
+"""
+    jacobi_davidson_correction!(t::FCIVector, r::FCIVector, u::FCIVector,
+                               theta::Scalar, context::FCIContext, shift::Scalar)
+
+Compute Jacobi-Davidson correction vector using P-space enhanced preconditioning:
+    (I - u*u^T) * (H - θ*I) * (I - u*u^T) * t = -r
+
+This solves the projected correction equation to ensure the result is orthogonal
+to the current approximate eigenvector u, preventing linear dependency in the
+Davidson subspace.
+
+Algorithm:
+1. Project residual to ensure orthogonality: r_proj = (I - u*u^T) * r
+2. If P-space available:
+   - Extract P-space components of r_proj and u
+   - Solve projected P-space system with double projection
+   - Inject P-space correction into full space
+   - Apply projected Davidson-Jacobi to Q-space
+3. Otherwise:
+   - Apply projected Davidson-Jacobi to all determinants
+4. Final projection to enforce orthogonality
+
+Arguments:
+- t: Output correction vector (modified in-place)
+- r: Residual vector
+- u: Current Ritz vector (approximate eigenvector, should be normalized)
+- theta: Current Ritz value (approximate eigenvalue)
+- context: FCI context with Hamiltonian and P-space data
+- shift: Level shift for regularization
+
+Result: t is orthogonal to u by construction (dot(t, u) ≈ 0)
+"""
+function jacobi_davidson_correction!(t::FCIVector, r::FCIVector, u::FCIVector,
+                                     theta, context::FCIContext, shift)
+  # Corrected Jacobi-Davidson with proper P-Q space coupling
+  debug = context.options.print_level >= 2
+  
+  if debug
+    println("\n=== Jacobi-Davidson Correction (P-Q Coupled) ===")
+    println("Residual norm: ", norm(r))
+    println("Ritz vector norm: ", norm(u))
+    println("Theta: $theta")
+    println("Shift: $shift")
+  end
+  
+  # Step 1: Project residual to ensure orthogonality (eliminates u_P(u_Q^T r_Q) term)
+  r_perp = copy(r)
+  orthogonalize_against!(r_perp, u)  # r_perp = (I - uu^T)r
+  
+  # Step 2: Initial Q-space estimate with diagonal preconditioner
+  diag_h = context.diag_h
+  t_Q = zero(r_perp)
+  
+  ThrNeglect = context.options.thr_negligible
+  for i in 1:n_data(r_perp)
+    denominator = theta - diag_h.data[i] - shift
+    if abs(denominator) > ThrNeglect
+      t_Q.data[i] = r_perp.data[i] / denominator
+    else
+      t_Q.data[i] = 0.0
+    end
+  end
+  
+  # Zero out P-space part of t_Q (keep it pure Q-space)
+  use_pspace = context.pspace_data.n_pspace > 0
+  
+  if use_pspace
+    pspace_data = context.pspace_data
+    
+    for i in 1:pspace_data.n_pspace
+      addr = pspace_data.indices[i]
+      t_Q.data[addr] = 0.0
+    end
+    
+    # Step 3: Extract u_Q (Q-space component of Ritz vector)
+    u_Q = copy(u)
+    for i in 1:pspace_data.n_pspace
+      addr = pspace_data.indices[i]
+      u_Q.data[addr] = 0.0
+    end
+    
+    # Step 4: Compute α = u_Q^T (H_QQ - E) u_Q using diagonal
+    # α = Σ_{i∈Q} u_Q[i]² (diag_H[i] - θ)
+    alpha = 0.0
+    for i in 1:length(u_Q.data)
+      if abs(u_Q.data[i]) > 1e-15  # Only Q-space indices (where u_Q is non-zero)
+        alpha += u_Q.data[i]^2 * (diag_h.data[i] - theta + shift)
+      end
+    end
+    
+    # Step 5: Compute β = u_Q^T (H_QQ - E) (I - u_Q u_Q^T) t_Q using diagonal
+    # First compute (I - u_Q u_Q^T) t_Q
+    t_Q_perp = copy(t_Q)
+    orthogonalize_against!(t_Q_perp, u_Q)
+    
+    # β = Σ_{i∈Q} u_Q[i] (diag_H[i] - θ) t_Q_perp[i]
+    beta = 0.0
+    for i in 1:length(u_Q.data)
+      if abs(u_Q.data[i]) > 1e-15
+        beta += u_Q.data[i] * (diag_h.data[i] - theta + shift) * t_Q_perp.data[i]
+      end
+    end
+    
+    # Step 6: Compute overlap u_Q^T t_Q
+    overlap_uQ_tQ = dot(u_Q, t_Q)
+    
+    if debug
+      println("\nP-Q coupling parameters:")
+      println("  α (Q-space shift): ", alpha)
+      println("  β (Q-space coupling): ", beta)
+      println("  u_Q^T t_Q: ", overlap_uQ_tQ)
+    end
+    
+    # Step 7: Extract P-space components
+    r_P = project_to_pspace(r_perp, pspace_data)
+    u_P = project_to_pspace(u, pspace_data)
+    
+    # Step 8: Build enhanced RHS for P-space
+    # RHS = -r_P + (I - u_P u_P^T)((H_PP - E)u_P)(u_Q^T t_Q) + β u_P
+    H_PP = pspace_data.hamiltonian
+    H_PP_uP = H_PP * u_P - (theta - shift) * u_P  # (H_PP - E) u_P
+    
+    # Project it: (I - u_P u_P^T) (H_PP_uP)
+    orthogonalize_against!(H_PP_uP, u_P)
+    
+    # Build complete RHS
+    RHS_P = -r_P
+    RHS_P += H_PP_uP * overlap_uQ_tQ  # Q-space correction coupling
+    RHS_P += beta * u_P  # Q-space Hamiltonian coupling
+    
+    if debug
+      println("\nP-space system:")
+      println("  r_P norm: ", norm(r_P))
+      println("  u_P norm: ", norm(u_P))
+      println("  RHS_P norm: ", norm(RHS_P))
+    end
+    
+    # Step 9: Solve modified P-space system with α correction
+    # [(I - u_P u_P^T)(H_PP - E)(I - u_P u_P^T) + α u_P u_P^T] t_P = RHS_P
+    t_pspace = solve_projected_pspace_system(RHS_P, u_P, theta, pspace_data, shift, alpha)
+    
+    if debug
+      println("  t_P norm: ", norm(t_pspace))
+      println("  dot(t_P, u_P): ", abs(LinearAlgebra.dot(t_pspace, u_P)))
+    end
+    
+    # Step 10: Combine P and Q solutions
+    # Start with Q-space diagonal solution
+    copy!(t.data, t_Q.data)
+    
+    # Inject refined P-space solution (overwrites P-space part)
+    inject_pspace_to_full!(t, t_pspace, pspace_data)
+  else
+    # No P-space: just use diagonal preconditioner
+    copy!(t.data, t_Q.data)
+  end
+  
+  # Step 11: Final full-space projection to ensure orthogonality
+  if debug
+    println("\nBefore final projection:")
+    println("  t norm: ", norm(t))
+    println("  dot(t, u): ", abs(dot(t, u)))
+  end
+  
+  orthogonalize_against!(t, u)
+  
+  if debug
+    println("After final projection:")
+    println("  t norm: ", norm(t))
+    println("  dot(t, u): ", abs(dot(t, u)))
+    println("=" ^ 50)
+  end
+  
+  return nothing
+end
+
+"""
+    update_ci_vector!(c::FCIVector, r::FCIVector, diag_h::FCIVector,
+                     energy::Scalar, context::FCIContext, shift::Scalar,
+                     u::Union{FCIVector,Nothing}=nothing)
+
+Update CI vector using Davidson preconditioner with optional Jacobi-Davidson projection.
+
+Two modes available:
+1. Jacobi-Davidson (jacobi_davidson=true, default): Uses projection to prevent linear dependency
+   Requires current Ritz vector u to be provided
+2. Simple preconditioner (jacobi_davidson=false)
+
+When P-space is available: uses exact solution in P-space + diagonal preconditioner in Q-space.
+When P-space is not available: falls back to standard diagonal preconditioner.
+
+Arguments:
+- c: Output correction vector
+- r: Residual vector
+- diag_h: Diagonal Hamiltonian elements
+- energy: Current energy estimate
+- context: FCI context
+- shift: Level shift for regularization
+- u: Current Ritz vector (normalized approximate eigenvector). Required for Jacobi-Davidson mode.
+"""
+function update_ci_vector!(c::FCIVector, r::FCIVector, diag_h::FCIVector,
+                           energy, context::FCIContext, shift,
+                           u::Union{FCIVector, Nothing} = nothing)
+  # Decide which method to use
+  jacobi_davidson = context.options.jacobi_davidson && u !== nothing
+
+  if jacobi_davidson
+    # Use Jacobi-Davidson correction with projection (prevents linear dependency)
+    jacobi_davidson_correction!(c, r, u, energy, context, shift)
+  else
+    # Fall back to standard diagonal preconditioner
+    # Note: Simple P-space preconditioner (without projection) is not recommended
+    # as it can cause linear dependency issues. Use Jacobi-Davidson instead.
+    
+    # Standard Davidson-Jacobi preconditioning: c = r / (E - H_ii)
+    ThrNeglect = context.options.thr_negligible
+    for i in 1:n_data(r)
+      denominator = energy - diag_h.data[i] - shift
+      if abs(denominator) > ThrNeglect
+        c.data[i] = r.data[i] / denominator
+      else
+        c.data[i] = 0.0
+      end
+    end
+  end
+end
+
+"""
+    refresh_davidson_subspace!(V, HV, eigenvecs, k::Int, n_keep::Int)
+
+Refresh Davidson subspace by keeping the most important eigenvectors.
+This is called when the subspace becomes too large.
+
+# Arguments
+- `V`: Array of subspace vectors
+- `HV`: Array of Hamiltonian-vector products  
+- `eigenvecs`: Current eigenvectors
+- `k`: Current subspace size
+- `n_keep`: Number of vectors to keep after refresh
+
+# Returns
+- New subspace size after refresh
+"""
+function refresh_davidson_subspace!(V::Vector{FCIVector{OPattern}}, HV::Vector{FCIVector{OPattern}},
+                                    eigenvecs::Matrix{Scalar}, k::Int, n_keep::Int) where OPattern
+  # Transform the V and HV to the eigenvector basis
+  # Keep the first n_keep eigenvectors (lowest energy ones)
+
+  # Create temporary storage for transformed vectors
+  # Calculate n_elec and n_spin from existing vector
+  n_elec = Int(V[1].n_elec_a + V[1].n_elec_b)
+  n_orb = Int(V[1].n_orb)
+  n_spin = Int(V[1].n_elec_a - V[1].n_elec_b)
+
+  V_new = [FCIVector{OPattern}(n_elec, n_orb, n_spin) for _ in 1:n_keep]
+  HV_new = [FCIVector{OPattern}(n_elec, n_orb, n_spin) for _ in 1:n_keep]
+
+  # Transform to eigenvector basis and keep only n_keep vectors
+  for i in 1:n_keep
+    clear!(V_new[i])
+    clear!(HV_new[i])
+
+    # V_new[i] = Σⱼ V[j] * eigenvecs[j,i]
+    for j in 1:k
+      add!(V_new[i], V[j], eigenvecs[j, i])
+    end
+
+    # HV_new[i] = Σⱼ HV[j] * eigenvecs[j,i] 
+    for j in 1:k
+      add!(HV_new[i], HV[j], eigenvecs[j, i])
+    end
+
+    # Normalize (should already be normalized, but ensure numerical stability)
+    normalize!(V_new[i])
+    # HV vectors are not normalized - they correspond to H*V
+  end
+
+  # Copy transformed vectors back
+  for i in 1:n_keep
+    copy!(V[i].data, V_new[i].data)
+    copy!(HV[i].data, HV_new[i].data)
+  end
+
+  println("  🔄 Subspace refreshed: $k vectors → $n_keep vectors")
+  return n_keep
+end
+
+"""
+    davidson_fci!(context::FCIContext, n_states::Union{Int, Nothing} = nothing) 
+    -> Tuple{Vector{Scalar}, Vector{FCIVector}}
+
+Unified Davidson diagonalization for FCI with subspace refresh capability.
+Always returns arrays of energies and states for type stability.
+
+# Arguments
+- `context`: FCI context containing system information
+- `n_states`: Number of electronic states to compute (default: uses context.options.nstates)
+
+# Returns
+- `Tuple{Vector{Scalar}, Vector{FCIVector}}`: Arrays of energies and corresponding eigenvectors
+"""
+function davidson_fci!(context::FCIContext{OPattern}, n_states::Union{Int, Nothing} = nothing) where OPattern
+  # Use nstates from options if n_states not provided
+  n_states = isnothing(n_states) ? context.options.nstates : n_states
+
+  # Scale max_iter for multi-state calculations (excited states need more iterations)
+  max_iter = context.options.max_iter
+  if n_states > 1
+    # Increase max_iter for multi-state: 50→75 for n_states=2-3, 50→100 for n_states=4-5, etc.
+    max_iter = max_iter + (n_states - 1) * 25
+    println("Multi-state calculation: max_iter scaled to $max_iter (from $(context.options.max_iter))")
+  end
+  
+  conv_tol = context.options.conv_tol
+  subspace_size = context.options.subspace_size * n_states  # Scale subspace size with number of states
+
+  # Validate input
+  if n_states < 1
+    error("Number of states must be at least 1")
+  end
+
+  # Adaptive parameters - treat single-state as special case of multi-state
+  n_keep = max(n_states + 1, subspace_size ÷ 3)
+  max_refreshes = 15
+
+  refresh_count = 0
+  n_total = n_data(context.coeff)
+
+  # Diagonal Hamiltonian is computed during init_hamiltonian_terms!
+  # Verify it has been computed
+  if all(x -> x == 0, context.diag_h.data)
+    error("Diagonal Hamiltonian not initialized. Call init_hamiltonian_terms! first.")
+  end
+
+  # Setup P-space for enhanced initial guess
+  # Pass n_states so HBCI can compute the same number of roots
+  setup_pspace!(context, n_states)
+
+  # Print unified header
+  mode_name = n_states == 1 ? "Single-State" : "Multi-State"
+  println("Starting $mode_name Davidson FCI diagonalization")
+  println("System: $(context.n_orb) orbitals, $(context.n_elec) electrons")
+  println("Determinant space: $(n_total) determinants")
+  println("Computing $n_states electronic state$(n_states > 1 ? "s" : "")")
+  println(
+    "Subspace settings: max_size=$subspace_size, refresh_keep=$n_keep, max_refreshes=$max_refreshes",
+  )
+
+  # Davidson subspace vectors
+  n_spin = context.n_elec[1] - context.n_elec[2]
+  n_elec = context.n_elec[1] + context.n_elec[2]
+  V = [
+    FCIVector{OPattern}(n_elec, context.n_orb, n_spin) for
+    _ in 1:subspace_size
+  ]
+  HV = [
+    FCIVector{OPattern}(n_elec, context.n_orb, n_spin) for
+    _ in 1:subspace_size
+  ]
+
+  # Initialize guess vectors - try P-space enhanced, supplemented with diagonal guesses
+  # For multi-state, we need MORE initial vectors to span excited states properly
+  # Use n_states * 2 initial vectors to give Davidson flexibility
+  k_initial = n_states > 1 ? min(n_states * 2, subspace_size) : min(n_states + 1, subspace_size)
+  k = k_initial
+  guess_vectors = [V[i] for i in 1:k]
+
+  # Try P-space enhanced initial guess
+  pspace_success = generate_pspace_initial_guess!(context, guess_vectors, min(k, n_states))
+
+  # Always supplement with diagonal-based guesses, especially for excited states
+  # This ensures we have initial vectors spanning determinants outside P-space
+  diag_sorted = sort([(context.diag_h.data[i], i) for i in 1:length(context.diag_h.data)])
+  
+  if pspace_success && n_states > 1
+    # P-space guesses provided for first n_states vectors
+    # Add diagonal guesses for remaining vectors
+    println("P-space enhanced initial guess for $n_states states")
+    println("Supplementing with $(k - n_states) additional diagonal-based vectors")
+    
+    for i in (n_states + 1):k
+      clear!(V[i])
+      V[i].data[diag_sorted[i][2]] = 1.0
+      normalize!(V[i])
+      
+      # Orthogonalize against previous vectors to avoid linear dependency
+      for j in 1:(i-1)
+        overlap = dot(V[j], V[i])
+        add!(V[i], V[j], -overlap)
+      end
+      normalize!(V[i])
+      
+      println("Supplemental guess $i: H_diag = $(diag_sorted[i][1] + context.fcidump.int0) Hartree")
+    end
+  elseif !pspace_success
+    # Fall back entirely to diagonal-based initial guess
+    println("Using diagonal-based initial guess for all $k vectors")
+    
+    for i in 1:k
+      clear!(V[i])
+      V[i].data[diag_sorted[i][2]] = 1.0
+      normalize!(V[i])
+
+      if n_states == 1
+        println("Initial guess energy: $(diag_sorted[i][1] + context.fcidump.int0) Hartree")
+      else
+        println("Initial guess $i: H_diag = $(diag_sorted[i][1] + context.fcidump.int0) Hartree")
+      end
+    end
+  end
+
+  # Compute HV for all initial vectors
+  for i in 1:k
+    clear!(HV[i])
+    contract_hamiltonian!(context, HV[i], V[i], 1.0)
+  end
+
+  # Unified convergence tracking (always use arrays, even for single state)
+  converged_states = fill(false, n_states)
+  energies = zeros(Scalar, n_states)
+  old_energies = fill(Inf, n_states)
+
+  iter = 0
+  for iter in 1:max_iter
+    # Build subspace Hamiltonian matrix
+    T = zeros(Scalar, k, k)
+    @inbounds for i in 1:k, j in 1:k
+      T[i, j] = dot(V[i], HV[j])
+    end
+
+    # Diagonalize subspace
+    eigenvals, eigenvecs = eigen(Hermitian(T))
+
+    # Unified convergence check (always use arrays, even for single state)
+    energies[1:n_states] .= eigenvals[1:n_states]
+
+    # Compute residual norms for all states to check TRUE convergence
+    residual_norms = zeros(Float64, n_states)
+    for istate in 1:n_states
+      # Form current eigenvector for this state
+      clear!(context.coeff)
+      for j in 1:k
+        add!(context.coeff, V[j], eigenvecs[j, istate])
+      end
+      
+      # Form residual: r = H|ψ⟩ - E|ψ⟩
+      clear!(context.resid)
+      for j in 1:k
+        add!(context.resid, HV[j], eigenvecs[j, istate])
+      end
+      add!(context.resid, context.coeff, -energies[istate])
+      
+      residual_norms[istate] = norm(context.resid)
+    end
+
+    all_converged = true
+    print("Iteration $iter:")
+    if iter > 1
+      for istate in 1:n_states
+        if n_states > 1
+          println()
+          print("  State $istate: ")
+        end
+        energy_change = abs(energies[istate] - old_energies[istate])
+        res_norm = residual_norms[istate]
+        
+        # DUAL convergence criteria: BOTH energy AND residual must converge
+        energy_converged = energy_change < conv_tol
+        residual_converged = res_norm < context.options.res_tol
+        converged_states[istate] = energy_converged && residual_converged
+        
+        status = converged_states[istate] ? "✓" : " "
+        print("E = $(energies[istate] + context.fcidump.int0) Hartree, ΔE = $energy_change")
+        if !energy_converged
+          print(" (E)")  # Energy not converged
+        end
+        if !residual_converged
+          print(" (R=$(Printf.@sprintf("%.2e", res_norm)))")  # Residual not converged, show value
+        end
+        print(" $status")
+        
+        if !converged_states[istate]
+          all_converged = false
+        end
+      end
+    else
+      for istate in 1:n_states
+        if n_states > 1
+          println()
+          print("  State $istate: ")
+        end
+        res_norm = residual_norms[istate]
+        print("E = $(energies[istate] + context.fcidump.int0) Hartree")
+        print(" (R=$(Printf.@sprintf("%.2e", res_norm)))")
+      end
+      all_converged = false
+    end
+    println()
+
+    old_energies .= energies
+
+    if all_converged
+      break
+    end
+
+    # Expand subspace if not converged
+    if !all_converged
+      # Check if we need to refresh the subspace
+      if k >= subspace_size
+        if refresh_count < max_refreshes
+          # Perform subspace refresh (unified approach)
+          k = refresh_davidson_subspace!(V, HV, eigenvecs, k, n_keep)
+          refresh_count += 1
+          println("  Refresh $refresh_count/$max_refreshes completed, continuing with $k vectors")
+        else
+          println("  Maximum refreshes ($max_refreshes) reached, stopping iteration")
+          break
+        end
+      end
+
+      # Unified subspace expansion: add residual vectors for ALL unconverged states
+      # This improves multi-state convergence by expanding the subspace more aggressively
+      vectors_added = 0
+      k_start = k  # Save initial k before adding vectors
+      
+      # Store current eigenvector coefficients and Ritz vectors for each state BEFORE expansion
+      # This prevents bounds errors when k changes during the loop
+      state_data = Tuple{Int, FCIVector{OPattern}, FCIVector{OPattern}, Float64, Float64}[]  # (istate, coeff, resid, energy, res_norm)
+     
+      n_spin = context.n_elec[1] - context.n_elec[2]
+      n_elec = context.n_elec[1] + context.n_elec[2]
+      for istate in 1:n_states
+        if !converged_states[istate]
+          # Form current eigenvector for this state using the CURRENT subspace size k_start
+          coeff_state = FCIVector{OPattern}(n_elec, context.n_orb, n_spin)
+          clear!(coeff_state)
+          for j in 1:k_start
+            add!(coeff_state, V[j], eigenvecs[j, istate])
+          end
+
+          # Form residual: r = H|ψ⟩ - E|ψ⟩
+          resid_state = FCIVector{OPattern}(n_elec, context.n_orb, n_spin)
+          clear!(resid_state)
+          for j in 1:k_start
+            add!(resid_state, HV[j], eigenvecs[j, istate])
+          end
+          add!(resid_state, coeff_state, -energies[istate])
+
+          # Check residual norm
+          residual_norm = norm(resid_state)
+          if residual_norm < conv_tol
+            converged_states[istate] = true
+          else
+            push!(state_data, (istate, coeff_state, resid_state, energies[istate], residual_norm))
+          end
+        end
+      end
+      
+      # Add residual vectors for unconverged states (up to subspace limit)
+      for (istate, coeff_state, resid_state, energy_state, residual_norm) in state_data
+        if k >= subspace_size
+          break  # Subspace full, will refresh on next iteration
+        end
+
+        # Create new vector using Davidson preconditioner
+        new_idx = k + 1
+        clear!(V[new_idx])
+        
+        # Normalize current Ritz vector for Jacobi-Davidson correction
+        u_normalized = copy(coeff_state)
+        normalize!(u_normalized)
+        
+        update_ci_vector!(V[new_idx], resid_state, context.diag_h, energy_state,
+                          context, context.options.shift, u_normalized)
+
+        # Orthogonalize against all existing vectors (including newly added ones)
+        for j in 1:k
+          overlap = dot(V[j], V[new_idx])
+          add!(V[new_idx], V[j], -overlap)
+        end
+
+        # Check if vector became zero after orthogonalization
+        vec_norm = norm(V[new_idx])
+        if vec_norm < context.options.thr_negligible
+          if n_states == 1
+            println("  Warning: Vector became zero after orthogonalization - stopping expansion")
+          else
+            println("  Warning: Vector for state $istate became zero after orthogonalization")
+          end
+          continue
+        end
+
+        normalize!(V[new_idx])
+
+        # Apply Hamiltonian to new vector
+        clear!(HV[new_idx])
+        contract_hamiltonian!(context, HV[new_idx], V[new_idx], 1.0)
+
+        k = new_idx
+        vectors_added += 1
+
+        if n_states == 1
+          println("  Residual norm: $residual_norm")
+        else
+          println("  Added residual vector for state $istate (norm: $residual_norm)")
+        end
+      end
+
+      if vectors_added == 0 && !all_converged
+        println("  No new vectors added, stopping iteration")
+        break
+      end
+    end
+  end
+
+  # Unified final results processing
+  n_converged = sum(converged_states)
+  if n_states == 1
+    if converged_states[1]
+      println("✅ Single-State Davidson converged in $iter iterations!")
+    else
+      println("❌ Single-State Davidson did not converge in $max_iter iterations")
+    end
+  else
+    if n_converged == n_states
+      println("✅ Multi-State Davidson converged for all $n_states states in $iter iterations!")
+    else
+      println(
+        "❌ Multi-State Davidson converged for only $n_converged/$n_states states in $iter iterations",
+      )
+    end
+  end
+
+  # Build final subspace and extract eigenvectors (unified approach)
+  T = zeros(Scalar, k, k)
+  @inbounds for i in 1:k, j in 1:k
+    T[i, j] = dot(V[i], HV[j])
+  end
+  eigenvals, eigenvecs = eigen(Hermitian(T))
+
+  # Extract final states (unified approach)
+  final_energies = eigenvals[1:n_states] .+ context.fcidump.int0
+  final_states = Vector{FCIVector{OPattern}}(undef, n_states)
+
+  n_spin = context.n_elec[1] - context.n_elec[2]
+  n_elec = context.n_elec[1] + context.n_elec[2]
+  for istate in 1:n_states
+    final_states[istate] =
+      FCIVector{OPattern}(n_elec, context.n_orb, n_spin)
+    clear!(final_states[istate])
+
+    for j in 1:k
+      add!(final_states[istate], V[j], eigenvecs[j, istate])
+    end
+    normalize!(final_states[istate])
+
+    if n_states > 1
+      println("Final State $istate: E = $(final_energies[istate]) Hartree")
+    end
+  end
+
+  # Set ground state in context for backward compatibility
+  context.energy_fci = final_energies[1]
+  copy!(context.coeff.data, final_states[1].data)
+
+  # Always return arrays for type stability
+  return (final_energies, final_states)
+end
+
+"""
+    davidson_selected_ci!(selected_ctx, initial_guesses; kwargs...)
+
+Davidson diagonalization in selected CI space.
+
+This is a specialized Davidson algorithm for selected CI calculations where
+the Hamiltonian matrix elements are computed on-the-fly. It uses the same
+Davidson algorithm as `davidson_fci!` but operates on a selected subset of
+determinants rather than the full CI space.
+
+Automatically detects whether the Hamiltonian is Hermitian or non-Hermitian
+based on the context (similarity-transformed integrals are non-Hermitian).
+
+# Arguments
+- `selected_ctx::SelectedCIContext`: Selected CI context containing determinants
+- `initial_guesses::Matrix{Scalar}`: Initial guess vector in selected CI basis (n_selected × n_guess)
+
+# Keyword Arguments
+- `nstates::Int=1`: Number of lowest eigenvalues to compute
+- `max_iterations::Int=50`: Maximum number of Davidson iterations
+- `convergence_threshold::Float64=1e-8`: Energy convergence threshold
+- `shift::Float64=0.1`: (square of imaginary) level shift for preconditioner
+- `max_subspace::Int=30`: Maximum subspace size before refresh
+- `verbose::Bool=false`: Print iteration information
+
+# Returns
+- `Tuple{Vector{Float64}, Matrix{Float64}}`: Eigenvalues and eigenvectors
+  - eigenvalues: Vector of lowest `nstates` eigenvalues
+  - eigenvectors: Matrix of eigenvectors (n_selected × nstates(times 2 for non-Hermitian))
+
+# Algorithm
+Uses the Davidson iterative diagonalization method:
+1. Build subspace by expanding with correction vectors
+2. Project Hamiltonian onto subspace
+3. Diagonalize small projected Hamiltonian (Hermitian or non-Hermitian)
+4. Compute residuals and check convergence
+5. Add correction vectors to expand subspace
+6. Refresh subspace when it becomes too large
+
+For non-Hermitian Hamiltonians (similarity-transformed integrals):
+- Uses standard eigen() instead of eigen(Hermitian())
+- Preconditioner uses complex shift to handle non-real eigenvalues
+- The left eigenvectors are returned in the same array as right eigenvectors (after the right ones)
+
+The key difference from `davidson_fci!` is that matrix elements are computed
+on-the-fly using `contract_hamiltonian_selected!`, maintaining O(N_selected)
+memory usage rather than O(N_full).
+"""
+function davidson_selected_ci!(selected_ctx::SelectedCIContext, initial_guesses::Matrix{Scalar};
+                               nstates::Int = 1,
+                               max_iterations::Int = 50,
+                               convergence_threshold::Float64 = 1e-8,
+                               shift::Float64 = 0.1,
+                               max_subspace::Int = 30,
+                               verbose::Bool = false)
+  n_dets = n_selected(selected_ctx)
+  
+  n_guess::Int = size(initial_guesses, 2)
+  
+  # Validate input
+  nstates >= 1 || error("nstates must be at least 1")
+  nstates <= n_dets || error("nstates cannot exceed n_selected")
+  size(initial_guesses, 1) == n_dets || error("initial_guess must have ", n_dets, " rows")
+  max_subspace >= 2 * nstates || error("max_subspace must be at least 2*nstates")
+
+  # Detect if Hamiltonian is Hermitian
+  hermitian = is_hermitian(selected_ctx)
+  
+  # Scale subspace size with number of roots
+  max_subspace = max(max_subspace, 3 * nstates)
+  n_keep = max(nstates + 2, max_subspace ÷ 3)
+  
+  if verbose
+    println("\nStarting Davidson Selected CI diagonalization")
+    println("Selected space: $n_dets determinants")
+    println("Hamiltonian type: $(hermitian ? "Hermitian" : "non-Hermitian")")
+    println("Computing $nstates eigenstate$(nstates > 1 ? "s" : "")")
+    println("Initial guesses provided: $n_guess")
+    println("Subspace settings: max=$max_subspace, keep=$n_keep")
+  end
+
+  ThrNeglect = selected_ctx.base_context.options.thr_negligible
+  
+  # Precompute diagonal elements for preconditioner
+  diagonal = zeros(Scalar, n_dets)
+  for i in 1:n_dets
+    det_i = selected_ctx.selected_dets.determinants[i]
+    diagonal[i] = diagonal_matrix_element(det_i, selected_ctx.base_context)
+  end
+  
+  # Davidson subspace vectors
+  V = [zeros(Scalar, n_dets) for _ in 1:max_subspace]
+  HV = [zeros(Scalar, n_dets) for _ in 1:max_subspace]
+  
+  # Initialize with guess vector(s)
+  k = min(max(nstates, n_guess), max_subspace)
+  
+  # First vectors from provided initial guesses
+  n_use_guess = min(n_guess, k)
+  for i in 1:n_use_guess
+    V[i] .= @view(initial_guesses[:, i])
+    # Normalize
+    norm_val = norm(V[i])
+    if norm_val > ThrNeglect
+      V[i] ./= norm_val
+    else
+      # If guess is zero, use diagonal-based guess
+      min_idx = argmin(diagonal)
+      V[i] .= 0.0
+      V[i][min_idx] = 1.0
+    end
+    
+    # Orthogonalize against previous vectors
+    for j in 1:(i-1)
+      overlap = dot(V[i], V[j])
+      V[i] .-= overlap .* V[j]
+    end
+    norm_val = norm(V[i])
+    if norm_val > ThrNeglect
+      V[i] ./= norm_val
+    end
+  end
+  
+  # Additional vectors if needed: perturb or use random
+  for i in (n_use_guess+1):k
+    if i <= nstates + 1 && n_use_guess > 0
+      # Perturb around first guess with different random seeds
+      V[i] .= initial_guesses[:, 1] .+ 0.01 * randn(n_dets)
+    else
+      # Random orthogonal vectors
+      V[i] .= randn(n_dets)
+    end
+    
+    # Gram-Schmidt orthogonalization
+    for j in 1:(i-1)
+      overlap = dot(V[i], V[j])
+      V[i] .-= overlap .* V[j]
+    end
+    V[i] ./= norm(V[i])
+  end
+  
+  # Compute initial HV vectors
+  for i in 1:k
+    contract_hamiltonian_selected!(HV[i], V[i], selected_ctx, 1.0)
+  end
+  
+  # Iteration loop
+  converged = false
+  iteration = 0
+  max_residual = Inf  # Initialize outside loop for warning message
+  eigenvalues = zeros(Float64, nstates)
+  eigenvectors = zeros(Scalar, n_dets, nstates)
+  sub_vecs = zeros(Scalar, 1, 1)  # Placeholder
+
+  for iter in 1:max_iterations
+    iteration = iter
+    
+    # Build subspace Hamiltonian matrix
+    H_sub = zeros(Scalar, k, k)
+    
+    if hermitian
+      for i in 1:k
+        for j in 1:i
+          H_sub[i,j] = dot(V[i], HV[j])
+          H_sub[j,i] = conj(H_sub[i,j])
+        end
+      end
+      # Solve eigenvalue problem for Hermitian matrix
+      sub_vals, sub_vecs = eigen(Hermitian(H_sub))
+    else
+      # For non-Hermitian case, compute full matrix
+      for i in 1:k
+        for j in 1:k
+          H_sub[i,j] = dot(V[i], HV[j])
+        end
+      end
+      # Solve eigenvalue problem for non-Hermitian matrix
+      sub_vals, sub_vecs = eigen(H_sub)
+    end
+    
+    # Extract lowest nstates eigenvalues
+    eigenvalues .= real.(sub_vals[1:nstates])
+    
+    # For non-Hermitian case, check if eigenvalues have significant imaginary parts
+    if !hermitian && iter == 1
+      max_imag = maximum(abs.(imag.(sub_vals[1:nstates])))
+      if max_imag > 1e-6
+        @warn "Non-Hermitian Hamiltonian has eigenvalues with significant imaginary parts (max: $max_imag)"
+      end
+    end
+    
+    # Compute Ritz vectors and residuals
+    max_residual = 0.0
+    residuals = [zeros(Scalar, n_dets) for _ in 1:nstates]
+    
+    for iroot in 1:nstates
+      # Ritz vector: linear combination of subspace vectors
+      eigenvectors[:, iroot] .= 0.0
+      for i in 1:k
+        eigenvectors[:, iroot] .+= sub_vecs[i, iroot] .* V[i]
+      end
+      
+      # Residual: r = H*ψ - E*ψ
+      residuals[iroot] .= 0.0
+      for i in 1:k
+        residuals[iroot] .+= sub_vecs[i, iroot] .* HV[i]
+      end
+      residuals[iroot] .-= eigenvalues[iroot] .* eigenvectors[:, iroot]
+      
+      res_norm = norm(residuals[iroot])
+      max_residual = max(max_residual, res_norm)
+    end
+    
+    if verbose
+      if nstates == 1
+        E_total = real(eigenvalues[1]) + selected_ctx.base_context.fcidump.int0
+        println("Iteration $iter: E = $(E_total) Hartree, |r| = $(max_residual)")
+      else
+        println("Iteration $iter:")
+        for iroot in 1:nstates
+          E_total = real(eigenvalues[iroot]) + selected_ctx.base_context.fcidump.int0
+          res_norm = norm(residuals[iroot])
+          println("  State $iroot: E = $(E_total) Hartree, |r| = $(res_norm)")
+        end
+      end
+    end
+    
+    # Check convergence
+    if max_residual < convergence_threshold
+      converged = true
+      if verbose
+        println("✓ Davidson converged in $iteration iterations!")
+      end
+      break
+    end
+    
+    # Generate correction vectors using preconditioner
+    n_new = 0
+    for iroot in 1:nstates
+      if k + n_new >= max_subspace
+        break  # Subspace is full
+      end
+      
+      # Preconditioned residual with level shift
+      # For Hermitian: standard Davidson preconditioner with shift
+      # For non-Hermitian: same formula works (shift prevents small denominators)
+      correction = zeros(Scalar, n_dets)
+      for i in 1:n_dets
+        denom = eigenvalues[iroot] - diagonal[i]
+        correction[i] = residuals[iroot][i] * denom/(denom^2 + shift)
+      end
+      
+      # Gram-Schmidt orthogonalization
+      for j in 1:k+n_new
+        overlap = dot(correction, V[j])
+        correction .-= overlap .* V[j]
+      end
+      
+      correction_norm = norm(correction)
+      if correction_norm < ThrNeglect
+        continue  # Skip if correction is too small
+      end
+      
+      correction ./= correction_norm
+      
+      # Add to subspace
+      n_new += 1
+      V[k + n_new] .= correction
+      contract_hamiltonian_selected!(HV[k + n_new], V[k + n_new], selected_ctx, 1.0)
+    end
+    
+    k += n_new
+    
+    # Check if subspace needs refresh
+    if k >= max_subspace || n_new == 0
+      if verbose
+        println("  Refreshing subspace (k=$k → $n_keep)")
+      end
+      
+      # Keep the best n_keep Ritz vectors
+      # The Ritz vectors are already computed and stored in eigenvectors
+      # We just need to copy them to V and compute their HV products
+      for i in 1:min(n_keep, size(eigenvectors, 2))
+        V[i] .= eigenvectors[:, i]
+        contract_hamiltonian_selected!(HV[i], V[i], selected_ctx, 1.0)
+      end
+      
+      k = min(n_keep, size(eigenvectors, 2))
+    end
+  end
+  
+  if !converged
+    @warn "Davidson did not converge in $max_iterations iterations (max residual: $max_residual)"
+  end
+ 
+  if !hermitian
+    # calculate the left eigenvectors for non-Hermitian case
+    left_eigenvectors = zeros(Scalar, n_dets, nstates)
+    left_sub_vecs = inv(sub_vecs')
+    for iroot in 1:nstates
+      # Ritz vector: linear combination of subspace vectors
+      for i in 1:k
+        left_eigenvectors[:, iroot] .+= left_sub_vecs[i, iroot] .* V[i]
+      end
+    end
+    eigenvectors = hcat(eigenvectors, left_eigenvectors)
+  end
+  return (eigenvalues, eigenvectors)
+end
diff --git a/src/fci/fci_main.jl b/src/fci/fci_main.jl
new file mode 100644
index 00000000..2684cb38
--- /dev/null
+++ b/src/fci/fci_main.jl
@@ -0,0 +1,85 @@
+
+"""
+    run_fci!(context::FCIContext) -> Vector{Scalar}
+
+Run full FCI calculation.
+"""
+function run_fci!(context::FCIContext)
+  println("="^80)
+  println("FCI CALCULATION")
+  println("="^80)
+
+  # Run Davidson diagonalization
+  energies, eigenvectors = davidson_fci!(context)
+  energy = energies[1]  # Ground state energy
+
+  println("\n" * "="^80)
+  println("FCI RESULTS")
+  println("="^80)
+  println("Ground state energy: $(energy) Hartree")
+  println("Electronic energy:   $(energy - context.fcidump.int0) Hartree")
+  
+  # Compute RDMs if requested
+  if context.options.compute_rdms
+    println("\nComputing 1-RDMs...")
+    make_1rdms!(context.rdm1_a, context.rdm1_b, context.coeff)
+    
+    # Verify trace
+    n_elec = context.n_elec[1] + context.n_elec[2]
+    trace_1rdm = tr(context.rdm1_a) + tr(context.rdm1_b)
+    println("  1-RDM trace: $(trace_1rdm) (expected: $(n_elec))")
+    
+    if abs(trace_1rdm - n_elec) > 1e-8
+      @warn "1-RDM trace error: $(abs(trace_1rdm - n_elec))"
+    else
+      println("  ✓ 1-RDM trace verified")
+    end
+    
+    # Compute 2-RDM if requested
+    if context.options.compute_2rdm
+      n_orb = context.n_orb
+      println("\nComputing 2-RDM...")
+      
+      # Allocate 2-RDM array if not already allocated
+      if context.rdm2 === nothing
+        context.rdm2 = zeros(Scalar, n_orb, n_orb, n_orb, n_orb)
+      end
+      
+      # Compute 2-RDM
+      rdm1 = context.rdm1_a + context.rdm1_b
+      make_2rdm!(context.rdm2, context.coeff, rdm1, context.options.thr_negligible)
+      
+      # Verify energy from 2-RDM
+      if context.fcidump.uhf
+        error("2-RDM energy verification not implemented for UHF FCI yet.")
+      end
+      int2 = context.fcidump.int2
+      e_2rdm = 0.0
+      for l in 1:n_orb, k in 1:n_orb, j in 1:n_orb, i in 1:n_orb
+        e_2rdm += 0.5 * context.rdm2[i,j,k,l] * int2[i,j,k,l]
+      end
+      
+      # Add 1-electron contribution if absorb_1e is true
+      if context.absorb_1e
+        e_1rdm = tr(rdm1 * context.fcidump.int1)
+        e_total_rdm = e_1rdm + e_2rdm + context.fcidump.int0
+      else
+        e_total_rdm = e_2rdm + context.fcidump.int0
+      end
+      
+      println("  Energy from 2-RDM: $(e_total_rdm) Hartree")
+      println("  FCI energy:        $(energy) Hartree")
+      println("  Difference:        $(abs(e_total_rdm - energy)) Hartree")
+      
+      if abs(e_total_rdm - energy) > 1e-6
+        error("2-RDM energy check failed! Difference: $(abs(e_total_rdm - energy))")
+      else
+        println("  ✓ 2-RDM energy verified")
+      end
+    end
+  end
+  
+  println("="^80)
+
+  return energies
+end
\ No newline at end of file
diff --git a/src/fci/fci_ops.jl b/src/fci/fci_ops.jl
new file mode 100644
index 00000000..1a0d2f70
--- /dev/null
+++ b/src/fci/fci_ops.jl
@@ -0,0 +1,1139 @@
+# fci_ops.jl - Translation of FciOps.h and FciOps.cpp
+
+"""
+FCI Hamiltonian operators implementation.
+"""
+
+"""
+    noccupied(pattern::OPattern) where OPattern -> Int  
+
+Count number of occupied orbitals in the given orbital pattern.
+"""
+noccupied(pattern::OPattern) where OPattern = count_ones(pattern)
+"""
+    noccupied_alpha(det::Determinant) -> Int  
+
+Count number of occupied alpha orbitals in the determinant.
+"""
+noccupied_alpha(det::Determinant) = noccupied(det.alpha)
+"""
+    noccupied_beta(det::Determinant) -> Int
+
+Count number of occupied beta orbitals in the determinant.
+"""
+noccupied_beta(det::Determinant) = noccupied(det.beta)
+
+"""
+    SubstResult{OPattern}
+
+Result of string substitution operation c^k c_l.
+"""
+mutable struct SubstResult{OPattern}
+  k::FCIUInt      # creation orbital
+  l::FCIUInt      # annihilation orbital
+  sign::Int8      # fermionic sign
+  str::OPattern   # resulting orbital pattern
+  i_str::Address  # address of resulting string
+
+  SubstResult{OPattern}() where OPattern = new{OPattern}(0, 0, 0, zero(OPattern), 0)
+  SubstResult{OPattern}(k, l, sign, str, i_str) where OPattern = new{OPattern}(k, l, sign, str, i_str)
+end
+
+"""
+    StrInfo{OPattern}
+
+Information about string substitutions for a block of strings.
+"""
+mutable struct StrInfo{OPattern}
+  n_subst::FCIUInt
+  subst::Vector{SubstResult{OPattern}}
+
+  StrInfo{OPattern}() where OPattern = new{OPattern}(0, SubstResult{OPattern}[])
+  StrInfo{OPattern}(max_subst::Integer) where OPattern = new{OPattern}(0, [SubstResult{OPattern}() for _ in 1:max_subst])
+end
+
+# Display functions for debugging
+function Base.show(io::IO, s::SubstResult{OPattern}) where OPattern
+  print(io, "-> c^$(s.k) c_$(s.l) -> $(s.sign)$(fmt_pat(s.str, 9))")
+end
+
+"""
+    set_orbspaces!(orbspaces::OrbSpaces, det::Determinant)  
+
+Set occupied and virtual orbital indices in `orbspaces` based on the given `det`.
+
+The `occa`, `virta`, `occb`, and `virtb` fields of `orbspaces` have to be pre-allocated
+with sufficient size (at least `norb`).
+"""
+function set_orbspaces!(orbspaces::OrbSpaces, det::Determinant)
+  occupied_and_virtual_orbitals!(orbspaces.occa, orbspaces.virta, det.alpha, orbspaces.norb)
+  occupied_and_virtual_orbitals!(orbspaces.occb, orbspaces.virtb, det.beta, orbspaces.norb)
+end
+
+"""
+    set_occupied_orbspaces!(orbspaces::OrbSpaces, det::Determinant)  
+
+Set occupied orbital indices in `orbspaces` based on the given `det`.
+
+The `occa`, and `occb` fields of `orbspaces` have to be pre-allocated
+with sufficient size (at least `norb`).
+"""
+function set_occupied_orbspaces!(orbspaces::OrbSpaces, det::Determinant)
+  occupied_orbitals!(orbspaces.occa, det.alpha, orbspaces.norb)
+  occupied_orbitals!(orbspaces.occb, det.beta, orbspaces.norb)
+end
+
+"""
+    occupied_orbitals!(orbs, pattern, n_orb)
+
+Get list of occupied orbital indices and store in `orbs`.
+"""
+function occupied_orbitals!(orbs, pattern, n_orb)
+  empty!(orbs)
+  @inbounds @simd for i in 1:n_orb
+    if (pattern >>> (i-1)) & one(pattern) != zero(pattern)
+      push!(orbs, i)
+    end
+  end
+  return orbs
+end
+
+"""
+    virtual_orbitals!(orbs, pattern, n_orb)
+
+Get list of virtual (unoccupied) orbital indices and store in `orbs`.
+"""
+function virtual_orbitals!(orbs, pattern, n_orb)
+  empty!(orbs)
+  @inbounds @simd for i in 1:n_orb
+    if (pattern >>> (i-1)) & one(pattern) == zero(pattern)
+      push!(orbs, i)
+    end
+  end
+  return orbs
+end
+
+"""
+    occupied_and_virtual_orbitals!(occ, virt, pattern, n_orb)
+
+Get lists of occupied and virtual orbital indices and store in `occ` and `virt`.
+"""
+function occupied_and_virtual_orbitals!(occ, virt, pattern, n_orb)
+  empty!(occ)
+  empty!(virt)
+  @inbounds @simd for i in 1:n_orb
+    if (pattern >>> (i-1)) & one(pattern) != zero(pattern)
+      push!(occ, i)
+    else
+      push!(virt, i)
+    end
+  end
+  return
+end
+
+"""
+    form_string_substs_for_spin!(result::Vector{SubstResult{OPattern}}, 
+                                op_matrix_1e, adr::OrbStringAdrTable{OPattern},
+                                I::OPattern, ThrNeglect=1e-16) where OPattern -> Int
+
+Form sparse list of all |K> which can be reached by applying c^k_l on string |I>.
+
+Returns number of valid substitutions found.
+"""
+function form_string_substs_for_spin!(result::Vector{SubstResult{OPattern}}, op_matrix_1e,
+                                      adr::OrbStringAdrTable{OPattern}, I::OPattern, ThrNeglect=1e-16)::Int where OPattern
+  n_orb_val = n_orb(adr)
+  n_entries = 0
+
+  # Ensure result vector is large enough
+  if length(result) < n_orb_val * n_orb_val
+    resize!(result, n_orb_val * n_orb_val)
+  end
+
+  for l in 0:(n_orb_val - 1)
+    mask_l = OPattern(1) << l
+    if (I & mask_l) == 0
+      continue  # c_l annihilates |I>
+    end
+
+    J = I & ~mask_l
+    sign1 = string_parity_before_pos(J, l)
+
+    for k in 0:(n_orb_val - 1)
+      mask_k = OPattern(1) << k
+      K = J | mask_k
+
+      # Skip if c^k annihilates c_l|I> or matrix element is zero
+      if (J & mask_k) != 0
+        continue
+      end
+
+      if op_matrix_1e !== nothing && abs(op_matrix_1e[k + 1, l + 1]) < ThrNeglect
+        continue
+      end
+
+      n_entries += 1
+      r = result[n_entries]
+      r.k = FCIUInt(k + 1)  # Store 1-based orbital index
+      r.l = FCIUInt(l + 1)  # Store 1-based orbital index
+      combined_parity = (sign1 ⊻ string_parity_before_pos(K, k)) & 1  # Only 0 or 1
+      r.sign = Int8(combined_parity == 0 ? 1 : -1)  # Convert parity to sign explicitly
+      r.str = K
+      r.i_str = adr(K)  # adr() now returns 1-based address
+    end
+  end
+
+  return n_entries
+end
+
+"""
+    get_diagonal_pair_antisym_ints(int2e::AbstractArray{Scalar})
+
+Extract diagonal pair antisymmetrized integrals for 2-electron terms.
+"""
+function get_diagonal_pair_antisym_ints(int2e::AbstractArray{Scalar})
+  n_orb = size(int2e, 1)
+  jk = zeros(Scalar, n_orb, n_orb)
+  @inbounds for i in 2:n_orb
+    for j in 1:i-1
+      jij = 0.5 * (int2e[i, j, i, j] - int2e[i, j, j, i])  # v_ij^ij - v_ij^ji
+      jk[i, j] = jij
+      jk[j, i] = jij
+    end
+  end
+  return jk
+end
+
+"""
+    get_diagonal_pair_ints(int2e::AbstractArray{Scalar})
+
+Extract diagonal pair integrals for 2-electron terms.
+"""
+function get_diagonal_pair_ints(int2e::AbstractArray{Scalar})
+  n_orb = size(int2e, 1)
+  jab = zeros(Scalar, n_orb, n_orb)
+  @inbounds for i in 1:n_orb
+    for j in 1:n_orb
+      jab[i, j] = int2e[i, j, i, j]       # v_ij^ij - raw integral
+    end
+  end
+  return jab
+end
+
+"""
+    calc_diagonalH(hed::HEvalData, occa::AbstractVector{Int}, occb::AbstractVector{Int}) -> Scalar
+
+Evaluate diagonal Hamiltonian element ⟨Ψ|H|Ψ⟩ for determinant |occa, occb⟩.
+"""
+function calc_diagonalH(hed::HEvalData, occa::AbstractVector{Int}, occb::AbstractVector{Int})::Scalar
+  f_elem = 0.0
+  # One-electron contributions
+  @inbounds @simd for i in occa
+    f_elem += hed.ha[i]
+  end
+  @inbounds @simd for i in occb
+    f_elem += hed.hb[i]
+  end
+
+  # Two-electron contributions
+  @inbounds for ia in occa
+    @simd for ja in occa
+      f_elem += hed.jkaa[ia, ja] 
+    end
+    @simd for jb in occb
+      f_elem += hed.jab[ia, jb]
+    end
+  end
+  @inbounds for ib in occb
+    @simd for jb in occb
+      f_elem += hed.jkbb[ib, jb]
+    end
+  end
+  return f_elem
+end
+
+"""
+    absorb_1e!(int2::Array{Scalar, 4}, n_orb::Integer, n_elec::Integer, 
+               core_h_x::Matrix{Scalar}, core_h_y::Matrix{Scalar})
+
+Absorb one-electron operators into two-electron operator.
+"""
+function absorb_1e!(int2::Array{Scalar, 4}, n_orb::Integer, n_elec::Integer,
+                     core_h_x::Matrix{Scalar}, core_h_y::Matrix{Scalar})
+  @assert size(core_h_x) == size(core_h_y) == (n_orb, n_orb) "core_h_x and core_h_y size mismatch"
+  @assert size(int2) == (n_orb, n_orb, n_orb, n_orb) "int2 size mismatch"
+  
+  f_scale = 1.0 / n_elec
+  @inbounds for k in 1:n_orb
+    for i in 1:n_orb
+      for j in 1:n_orb
+        # Absorb 1e terms into 2e integrals
+        int2[k, i, k, j] += f_scale * core_h_y[j, i]
+        int2[i, k, j, k] += f_scale * core_h_x[j, i]
+      end
+    end
+  end
+end
+
+"""
+    calc_mod_core_h!(mod_core_h::Matrix{Scalar}, int2::Array{Scalar, 4}, n_orb::Integer, c1_integrals::Bool)
+
+Calculate modified core Hamiltonian by absorbing two-electron contributions arising from 
+changed order of creation/annihilation operators.
+"""
+function calc_mod_core_h!(mod_core_h::Matrix{Scalar}, int2::Array{Scalar, 4},
+                          n_orb::Integer, c1_integrals::Bool)
+  @assert size(mod_core_h) == (n_orb, n_orb) "mod_core_h size mismatch"
+  @assert size(int2) == (n_orb, n_orb, n_orb, n_orb) "int2 size mismatch"
+
+  fill!(mod_core_h, 0.0)
+  if !c1_integrals
+    # Use broadcasting for efficient calculation
+    # mod_core_h[m, n] -= 0.5 * sum_i(int2[m, i, i, n])
+    @inbounds for i in 1:n_orb
+      mod_core_h .-= 0.5 .* view(int2, :, i, i, :)
+    end
+  end
+end
+
+"""
+    init_hamiltonian_terms!(context::FCIContext)
+
+Initialize Hamiltonian terms for the FCI calculation and compute diagonal Hamiltonian.
+"""
+function init_hamiltonian_terms!(context::FCIContext)
+  n_orb = context.n_orb
+  n_elec = context.n_elec[1] + context.n_elec[2]
+
+  if context.fcidump.uhf
+    # UHF case: Handle all three spin-separated integral tensors properly
+    # Precompute heval_data for UHF
+    context.heval_data = HEvalData(context.fcidump.int2aa, context.fcidump.int2bb, context.fcidump.int2ab,
+                                  context.fcidump.int1a, context.fcidump.int1b)
+    # Create modified copies of all three integral tensors
+    int2aa_modified = copy(context.fcidump.int2aa)
+    int2bb_modified = copy(context.fcidump.int2bb)
+    int2ab_modified = copy(context.fcidump.int2ab)
+    # Calculate modified core Hamiltonian for alpha spin using int2aa
+    # mod_core_h_a[m,n] = int1a[m,n] - 0.5 * sum_i(int2aa[m,i,i,n])
+    calc_mod_core_h!(context.mod_core_h_a, int2aa_modified, n_orb, false)
+    
+    # Calculate modified core Hamiltonian for beta spin using int2bb
+    # mod_core_h_b[m,n] = int1b[m,n] - 0.5 * sum_i(int2bb[m,i,i,n])
+    calc_mod_core_h!(context.mod_core_h_b, int2bb_modified, n_orb, false)
+    
+    # Add original core Hamiltonian for each spin
+    context.mod_core_h_a .+= context.fcidump.int1a
+    context.mod_core_h_b .+= context.fcidump.int1b
+    
+    if context.absorb_1e
+      # Absorb 1e terms into 2e integrals for each spin block
+      # For UHF, we need to absorb differently:
+      # - int2aa absorbs alpha contributions
+      # - int2bb absorbs beta contributions
+      # - int2ab absorbs mixed contributions
+
+      # Absorb alpha 1e terms into int2aa
+      absorb_1e!(int2aa_modified, n_orb, n_elec, context.mod_core_h_a, context.mod_core_h_a)
+
+      # Absorb beta 1e terms into int2bb
+      absorb_1e!(int2bb_modified, n_orb, n_elec, context.mod_core_h_b, context.mod_core_h_b)
+
+      # Absorb mixed 1e terms into int2ab (alpha-beta coupling)
+      absorb_1e!(int2ab_modified, n_orb, n_elec, context.mod_core_h_a, context.mod_core_h_b)
+      
+      # Use 2e term with all three UHF integral tensors (1e terms absorbed)
+      h2_term = HamiltonianTerm2e(n_orb, context.options.thr_negligible, int2aa_modified, 
+                                  int2bb_modified, int2ab_modified)
+      push!(context.hamiltonian_terms, h2_term)
+    else
+      # Use separate 1e and 2e terms with all three UHF integral tensors
+      h1_term = HamiltonianTerm1e(n_orb, context.mod_core_h_a, context.mod_core_h_b)
+      h2_term = HamiltonianTerm2e(n_orb, context.options.thr_negligible, int2aa_modified, 
+                                  int2bb_modified, int2ab_modified)
+      push!(context.hamiltonian_terms, h1_term)
+      push!(context.hamiltonian_terms, h2_term)
+    end
+  else
+    # RHF case: Use spatial integrals
+    # Precompute heval_data for RHF
+    context.heval_data = HEvalData(context.fcidump.int2, context.fcidump.int1)
+
+    int2_modified = copy(context.fcidump.int2)
+    # Compute diagonal with unmodified integrals
+    calc_mod_core_h!(context.mod_core_h_a, int2_modified, n_orb, false)
+    calc_mod_core_h!(context.mod_core_h_b, int2_modified, n_orb, false)
+
+    # Add original core Hamiltonian
+    context.mod_core_h_a .+= context.fcidump.int1
+    context.mod_core_h_b .+= context.fcidump.int1
+
+    if context.absorb_1e
+      # Absorb 1e terms into 2e integrals
+      absorb_1e!(int2_modified, n_orb, n_elec, context.mod_core_h_a, context.mod_core_h_a)
+      # Use only 2e term (1e terms absorbed)
+      h2_term = HamiltonianTerm2e(n_orb, context.options.thr_negligible, int2_modified)
+      push!(context.hamiltonian_terms, h2_term)
+    else
+      # Use separate 1e and 2e terms
+      h1_term = HamiltonianTerm1e(n_orb, context.mod_core_h_a, context.mod_core_h_b)
+      h2_term = HamiltonianTerm2e(n_orb, context.options.thr_negligible, int2_modified)
+      push!(context.hamiltonian_terms, h1_term)
+      push!(context.hamiltonian_terms, h2_term)
+    end
+  end
+  make_diagonal_h!(context, context.diag_h)
+end
+
+"""
+    init_hamiltonian_terms!(context::CIPHIContext)
+
+Initialize Hamiltonian terms for the CIPHI calculation and precompute intermediate data.
+"""
+function init_hamiltonian_terms!(context::CIPHIContext)
+  if context.fcidump.uhf
+    # UHF case: Handle all three spin-separated integral tensors properly
+    # Precompute heval_data for UHF
+    context.heval_data = HEvalData(context.fcidump.int2aa, context.fcidump.int2bb, context.fcidump.int2ab,
+                                  context.fcidump.int1a, context.fcidump.int1b)
+  else
+    # RHF case: Use spatial integrals
+    # Precompute heval_data for RHF
+    context.heval_data = HEvalData(context.fcidump.int2, context.fcidump.int1)
+  end
+end
+
+
+"""
+    make_diagonal_h!(context::FCIContext, diag_h::FCIVector)
+
+Compute diagonal Hamiltonian matrix elements using precomputed heval_data.
+"""
+function make_diagonal_h!(context::FCIContext, diag_h::FCIVector)
+  n_str_a = Int(diag_h.n_str_a)
+  n_str_b = Int(diag_h.n_str_b)
+  spaces = context.heval_data.spaces_buf
+  for idx_b in 1:n_str_b
+    str_b = make_pattern(diag_h.adr_b, Address(idx_b))
+    for idx_a in 1:n_str_a
+      str_a = make_pattern(diag_h.adr_a, Address(idx_a))
+      set_occupied_orbspaces!(spaces, Determinant(str_a, str_b))
+      diag_h[idx_a,idx_b] = calc_diagonalH(context.heval_data, spaces.occa, spaces.occb)
+    end
+  end
+end
+
+"""
+    contract_hamiltonian!(context::FCIContext, r::FCIVector, c::FCIVector, prefactor::Scalar)
+
+Apply full Hamiltonian: |r⟩ += prefactor * H |c⟩
+"""
+function contract_hamiltonian!(context::FCIContext, r::FCIVector, c::FCIVector, prefactor)
+  for term in context.hamiltonian_terms
+    contract!(term, r, c, prefactor)
+  end
+end
+
+"""
+    apply_cop1(input_pattern::OPattern, iorb::Integer, create_or_destroy::Integer) where OPattern -> Tuple{OPattern, Int8}
+
+Apply orbital creation (+1) or destruction (-1) operator on a determinant string.
+Returns (output_pattern, sign) where:
+- sign = +1: operation has positive parity
+- sign = -1: operation has negative parity  
+- sign = 0: operation annihilates input
+"""
+function apply_cop1(input_pattern::OPattern, iorb::Integer, create_or_destroy::Integer)::Tuple{OPattern, Int8} where OPattern
+  mask_l = OPattern(1) << iorb
+
+  if create_or_destroy == -1  # destruction
+    if (input_pattern & mask_l) == 0
+      return (OPattern(0), Int8(0))  # c_l annihilates |I>
+    end
+    output_pattern = input_pattern & ~mask_l
+  else  # creation
+    if (input_pattern & mask_l) != 0
+      return (OPattern(0), Int8(0))  # c^l annihilates |I>
+    end
+    output_pattern = input_pattern | mask_l
+  end
+
+  parity = string_parity_before_pos(output_pattern, iorb) & 1  # Only 0 or 1
+  sign = Int8(parity == 0 ? 1 : -1)  # Convert parity to sign explicitly
+
+  return (output_pattern, sign)
+end
+
+"""
+    block_contract_cc1!(data_k::AbstractArray{Scalar, 3}, info1::Vector{StrInfo},
+                        coeffs::AbstractMatrix{Scalar},
+                        direction::Char, c_sum::Ref{Scalar}, prefactor::Scalar)
+
+Block contraction for c^k c_l operators.
+Direction: 'c' for contraction, 'R' for residual formation.
+"""
+function block_contract_cc1!(data_k::AbstractArray{Scalar, 3}, info1,
+                             coeffs::AbstractMatrix{Scalar}, direction::Char,
+                             c_sum::Ref{Scalar}, prefactor)
+  @assert direction == 'c' || direction == 'R'
+  n_pair, n_blk1, n_blk2 = size(data_k)
+  for i_blk1 in 1:n_blk1
+    info1_data = info1[i_blk1]
+
+    # Loop over k,l substitutions
+    for i_subst in 1:Int(info1_data.n_subst)
+      s = info1_data.subst[i_subst]
+      pf = s.sign * prefactor
+
+      # Symmetric packing: k >= l (convert to 0-based for packing calculation)
+      k_ = max(Int(s.k) - 1, Int(s.l) - 1)  # s.k and s.l are 1-based, convert to 0-based
+      l_ = min(Int(s.k) - 1, Int(s.l) - 1)  # for symmetric packing formula
+      kl = (k_ * (k_ + 1)) ÷ 2 + l_ + 1
+
+      if direction == 'c'
+        for i_blk2 in 1:n_blk2
+          t = pf * coeffs[Int(s.i_str), i_blk2]
+          data_k[kl, i_blk1, i_blk2] += t
+          c_sum[] += t * t
+        end
+      else
+        for i_blk2 in 1:n_blk2
+          coeffs[Int(s.i_str), i_blk2] += pf * data_k[kl, i_blk1, i_blk2]
+        end
+      end
+    end
+  end
+end
+
+"""
+    block_contract_cc1_nosym!(data_k, info_1, coeffs, c_sum, prefactor)
+
+Helper function for 2-RDM calculation. Performs block contraction for non-symmetric pairs.
+
+Forms: `data_k[k,l,iBlk1,iBlk2] += <K_1|c†_k c_l|J_1> * coeffs[J_1,K_2] * sign * prefactor`
+
+# Arguments
+- `data_k`: Output array [n_orb, n_orb, n_blk1, n_blk2] 
+- `info_1`: Array of StrInfo for spin 1 substitutions
+- `coeffs`: CI coefficients as AbstractMatrix `[n_str_1, n_blk_2]` (can be StridedView)
+- `c_sum`: Accumulator for sum of contributions (for screening)
+- `prefactor`: Multiplicative prefactor (typically ±1)
+"""
+function block_contract_cc1_nosym!(data_k::AbstractArray{Scalar, 4}, info_1,
+                                   coeffs::AbstractMatrix{Scalar},
+                                   c_sum::Ref{Scalar}, prefactor)
+  n_orb, n_orb, n_blk1, n_blk2 = size(data_k)
+  for i_blk1 in 1:n_blk1
+    info = info_1[i_blk1]
+    n_subst = Int(info.n_subst)
+    
+    # Loop over k,l substitutions
+    for i_subst in 1:n_subst
+      s = info.subst[i_subst]
+      pf = s.sign * prefactor
+     
+      k = Int(s.k)
+      l = Int(s.l)
+      
+      for i_blk2 in 1:n_blk2
+        t = pf * coeffs[Int(s.i_str), i_blk2]
+        data_k[k, l, i_blk1, i_blk2] += t
+        c_sum[] += t * t
+      end
+    end
+  end
+end
+
+
+"""
+    symmetrize_ci_vector!(x::FCIVector)
+
+Symmetrize CI vector for systems with equal alpha and beta electrons.
+"""
+function symmetrize_ci_vector!(x::FCIVector)
+  @assert x.n_elec_a == x.n_elec_b "Can only symmetrize vectors with equal alpha/beta electrons"
+
+  pf = 1.0
+
+  # Symmetrize: x[i_a, i_b] = pf * x[i_b, i_a]  
+  n_a = Int(x.n_str_a)
+  n_b = Int(x.n_str_b)
+  for i_a in 1:n_a
+    for i_b in 1:min(i_a - 1, n_b)
+      avg = 0.5 * (x[i_a, i_b] + pf * x[i_b, i_a])
+      x[i_a, i_b] = avg
+      x[i_b, i_a] = pf * avg
+    end
+  end
+end
+
+"""
+    pair_index(i::Int, j::Int) -> Int
+
+Get the pair index for a given pair of orbital indices.
+"""
+@inline function pair_index(i::Int, j::Int)
+  ii = i
+  jj = j
+  if ii < jj
+    ii, jj = jj, ii
+  end
+  ii0 = ii - 1
+  jj0 = jj - 1
+  return (ii0 * (ii0 + 1)) ÷ 2 + jj0 + 1
+end
+
+"""
+    convert_op2_to_pair_matrix(op::AbstractArray{Scalar}, n_orb::Int)
+
+Convert 4D integral tensor to pair matrix format.
+"""
+function convert_op2_to_pair_matrix(op::AbstractArray{Scalar}, n_orb::Int)
+  n_pairs = n_orb * (n_orb + 1) ÷ 2
+  mat = zeros(Scalar, n_pairs, n_pairs)
+  if ndims(op) == 4
+    @inbounds for i in 1:n_orb
+      for j in 1:n_orb
+        ij = pair_index(i, j)
+        for k in 1:n_orb
+          for l in 1:n_orb
+            kl = pair_index(k, l)
+            mat[ij, kl] = op[i, k, j, l]
+          end
+        end
+      end
+    end
+  elseif ndims(op) == 2
+    @assert size(op, 1) == n_pairs && size(op, 2) == n_pairs "Integral matrix size mismatch"
+    mat .= op
+  else
+    error("Unsupported integral tensor dimensions: $(ndims(op))")
+  end
+  return mat
+end
+
+"""
+    contract!(term::HamiltonianTerm, r::FCIVector, c::FCIVector, prefactor::Scalar)
+
+Apply Hamiltonian term: |r⟩ += prefactor * H |c⟩
+"""
+function contract! end
+
+"""
+    HamiltonianTerm1e <: HamiltonianTerm
+
+One-electron Hamiltonian term: h_ij c^i c_j
+"""
+mutable struct HamiltonianTerm1e <: HamiltonianTerm
+  n_orb::FCIUInt
+  spatial::Bool  # true if same matrix for both spins
+  base_factor::Scalar
+  op1_matrix_a::Matrix{Scalar}  # Alpha spin matrix
+  op1_matrix_b::Matrix{Scalar}  # Beta spin matrix
+
+  function HamiltonianTerm1e(n_orb::Integer, op1_matrix_a::AbstractMatrix{Scalar},
+                             op1_matrix_b::Union{AbstractMatrix{Scalar}, Nothing} = nothing)
+    spatial = (op1_matrix_b === nothing)
+    op1_b = spatial ? op1_matrix_a : op1_matrix_b
+    new(FCIUInt(n_orb), spatial, 1.0, Matrix(op1_matrix_a), Matrix(op1_b))
+  end
+end
+
+"""
+    HamiltonianTerm2e <: HamiltonianTerm
+
+Two-electron Hamiltonian term: ``\\[1/2\\] (ij|kl) E^i_j E^k_l``
+
+WARNING: Uses (ij|kl) integrals, NOT ⟨ij|kl⟩ and includes factor 1/2.
+"""
+mutable struct HamiltonianTerm2e <: HamiltonianTerm
+  n_orb::FCIUInt
+  spatial::Bool
+  base_factor::Scalar
+  thr_negligible::Scalar
+  op2_matrix_aa::Matrix{Scalar}
+  op2_matrix_bb::Matrix{Scalar}
+  op2_matrix_ab::Matrix{Scalar}
+
+  function HamiltonianTerm2e(n_orb::Integer, thr::Float64, op2_matrix_aa::AbstractArray{Scalar},
+                             op2_matrix_bb::Union{AbstractArray{Scalar}, Nothing} = nothing,
+                             op2_matrix_ab::Union{AbstractArray{Scalar}, Nothing} = nothing)
+    n_orb_int = Int(n_orb)
+    spatial = (op2_matrix_bb === nothing)
+    mat_aa = convert_op2_to_pair_matrix(op2_matrix_aa, n_orb_int)
+    mat_bb = spatial ? mat_aa : convert_op2_to_pair_matrix(op2_matrix_bb, n_orb_int)
+    mat_ab = spatial ? mat_aa : convert_op2_to_pair_matrix(op2_matrix_ab, n_orb_int)
+    new(FCIUInt(n_orb_int), spatial, 0.5, thr, mat_aa, mat_bb, mat_ab)
+  end
+end
+
+"""
+    apply_1e_op!(result::AbstractVector{Scalar}, coeffs::AbstractVector{Scalar}, 
+                prefactor::Scalar, op_matrix_1e::AbstractMatrix{Scalar},
+                adr1::OrbStringAdrTable, adr2::OrbStringAdrTable,
+                st1::Integer, st2::Integer)
+
+Apply 1-electron operator on specified spin branch.
+"""
+function apply_1e_op!(result::AbstractVector{Scalar}, coeffs::AbstractVector{Scalar},
+                      prefactor, op_matrix_1e::AbstractMatrix{Scalar},
+                      adr1::OrbStringAdrTable, adr2::OrbStringAdrTable, st1::Integer, st2::Integer)
+  if n_elec(adr1) == 0
+    return
+  end
+
+  n_orb_val = adr1.n_orb
+
+  # Create intermediate addressing table for N-1 electrons
+  adr_k1 = OrbStringAdrTable(n_elec(adr1) - 1, n_orb_val)
+
+  # Pre-compute addressing and signs for all intermediate states
+  addr_k1 = Vector{Address}(undef, n_orb_val * n_str(adr_k1))
+  signs = Vector{Int8}(undef, n_orb_val * n_str(adr_k1))
+
+  # Parallel computation of intermediate state connections
+  Threads.@threads for i_str1 in 1:n_str(adr_k1)
+    k1 = make_pattern(adr_k1, Address(i_str1))
+    for k in 0:(n_orb_val - 1)
+      i_kk = k + 1 + n_orb_val * (i_str1 - 1)
+      i1, sign = apply_cop1(k1, k, +1)
+      signs[i_kk] = sign
+      if sign != 0
+        addr_k1[i_kk] = adr1(i1)
+      else
+        addr_k1[i_kk] = Address(0)
+      end
+    end
+  end
+
+  # Block size for efficient vectorization
+  n_tgt_blk_k = 64
+
+  # Process each beta string separately (parallel over beta strings)
+  Threads.@threads for i_str2 in 1:n_str(adr2)
+    coeffs_beta = @view(coeffs[(st2 * (i_str2 - 1) + 1):end])
+    result_beta = @view(result[(st2 * (i_str2 - 1) + 1):end])
+
+    # Allocate temporary arrays for this thread
+    input_k = zeros(Scalar, n_orb_val * n_tgt_blk_k)
+    output_k = zeros(Scalar, n_orb_val * n_tgt_blk_k)
+
+    # Process intermediate states in blocks
+    for i_block_beg_k1 in 1:n_tgt_blk_k:n_str(adr_k1)
+      n_blk_k = min(i_block_beg_k1 + n_tgt_blk_k - 1, n_str(adr_k1)) - i_block_beg_k1 + 1
+
+      block_start = n_orb_val * (i_block_beg_k1 - 1)
+      addr_k1_block = view(addr_k1, (block_start + 1):(block_start + n_orb_val * n_blk_k))
+      signs_block = view(signs, (block_start + 1):(block_start + n_orb_val * n_blk_k))
+
+      # Gather input coefficients with signs
+      for i_kk in 1:(n_orb_val * n_blk_k)
+        adr_idx = addr_k1_block[i_kk]
+        input_k[i_kk] = signs_block[i_kk] * coeffs_beta[st1 * adr_idx + 1]
+      end
+
+      # Matrix multiplication: output_k = op_matrix_1e * input_k
+      input_k_mat = reshape(view(input_k, 1:(n_orb_val * n_blk_k)), n_orb_val, n_blk_k)
+      output_k_mat = reshape(view(output_k, 1:(n_orb_val * n_blk_k)), n_orb_val, n_blk_k)
+
+      mul!(output_k_mat, op_matrix_1e, input_k_mat, prefactor, 0.0)
+
+      # Scatter output coefficients with signs
+      for i_kk in 1:(n_orb_val * n_blk_k)
+        adr_idx = addr_k1_block[i_kk]
+        result_beta[st1 * adr_idx + 1] += signs_block[i_kk] * output_k[i_kk]
+      end
+    end
+  end
+end
+
+"""
+    contract!(term::HamiltonianTerm1e, r::FCIVector, c::FCIVector, prefactor::Scalar)
+
+Apply one-electron Hamiltonian term.
+"""
+function contract!(term::HamiltonianTerm1e, r::FCIVector, c::FCIVector, prefactor)
+  @assert compatible(r, c) "Incompatible FCI vectors"
+
+  base_prefactor = term.base_factor * prefactor
+
+  # Apply on alpha strings, leaving beta invariant
+  apply_1e_op!(vec(r.data), vec(c.data), base_prefactor, term.op1_matrix_a, r.adr_a, r.adr_b,
+               1, Int(r.n_str_a))
+
+  # Apply on beta strings, leaving alpha invariant
+  apply_1e_op!(vec(r.data), vec(c.data), base_prefactor, term.op1_matrix_b, r.adr_b, r.adr_a,
+               Int(r.n_str_a), 1)
+end
+
+"""
+    add_1rdm_for_spin!(rdm::AbstractMatrix{Scalar}, coeff_l::AbstractVector{Scalar}, 
+                      coeff_r::AbstractVector{Scalar}, adr1::OrbStringAdrTable, 
+                      adr2::OrbStringAdrTable, st1::Integer, st2::Integer)
+
+Add contribution to 1-RDM for one spin.
+"""
+function add_1rdm_for_spin!(rdm::AbstractMatrix{Scalar}, 
+                            coeff_l::AbstractVector{Scalar}, coeff_r::AbstractVector{Scalar},
+                            adr1::OrbStringAdrTable{OPattern}, adr2::OrbStringAdrTable{OPattern},
+                            st1::Integer, st2::Integer) where OPattern
+  n_orb_val = adr1.n_orb
+
+  # Pre-allocate substitution buffer (reused for each string)
+  subst_buffer = [SubstResult{OPattern}() for _ in 1:(n_orb_val * n_orb_val)]
+
+  # Iterate through string configurations
+  for i_str1 in 1:n_str(adr1)
+    i1 = make_pattern(adr1, Address(i_str1))
+    n_subst = form_string_substs_for_spin!(subst_buffer, nothing, adr1, i1)
+
+    for i_s in 1:n_subst
+      s = subst_buffer[i_s]
+      i_adr_r1 = st1 * (s.i_str - 1) + 1
+      i_adr_c1 = st1 * (i_str1 - 1) + 1
+
+      tkl = 0.0
+      for i_str2 in 1:n_str(adr2)
+        idx_l = i_adr_r1 + st2 * (i_str2 - 1)
+        idx_r = i_adr_c1 + st2 * (i_str2 - 1)
+        tkl += coeff_l[idx_l] * coeff_r[idx_r]
+      end
+
+      rdm[s.k, s.l] += s.sign * tkl  # s.k and s.l are already 1-based
+    end
+  end
+end
+
+"""
+    make_1rdms!(rdm_a::Matrix{Scalar}, rdm_b::Matrix{Scalar},
+                coeff_l::FCIVector, coeff_r::FCIVector)
+
+Compute 1-RDMs for alpha and beta spins as transition density matrices.
+
+Computes:
+- Γ_α[r,s] = <coeff_l|c†_{rα} c_{sα}|coeff_r>
+- Γ_β[r,s] = <coeff_l|c†_{rβ} c_{sβ}|coeff_r>
+
+For a single state (coeff_l == coeff_r), this gives the regular 1-RDM.
+For different states, this gives the transition density matrix.
+
+# Arguments
+- `rdm_a`: Pre-allocated n_orb × n_orb matrix for alpha 1-RDM
+- `rdm_b`: Pre-allocated n_orb × n_orb matrix for beta 1-RDM
+- `coeff_l`: Left FCI vector (bra state)
+- `coeff_r`: Right FCI vector (ket state)
+"""
+function make_1rdms!(rdm_a::Matrix{Scalar}, rdm_b::Matrix{Scalar}, 
+                     coeff_l::FCIVector, coeff_r::FCIVector)
+  # Verify compatibility
+  @assert coeff_l.n_orb == coeff_r.n_orb "Vectors must have same n_orb"
+  @assert coeff_l.n_elec_a == coeff_r.n_elec_a "Vectors must have same n_elec_a"
+  @assert coeff_l.n_elec_b == coeff_r.n_elec_b "Vectors must have same n_elec_b"
+  
+  n_orb = Int(coeff_l.n_orb)
+  @assert size(rdm_a) == (n_orb, n_orb) "rdm_a must be n_orb × n_orb"
+  @assert size(rdm_b) == (n_orb, n_orb) "rdm_b must be n_orb × n_orb"
+  
+  # Initialize RDMs to zero
+  fill!(rdm_a, 0.0)
+  fill!(rdm_b, 0.0)
+  
+  # Compute alpha RDM
+  # Loop over beta strings (outer), alpha string substitutions (inner)
+  add_1rdm_for_spin!(rdm_a, vec(coeff_l.data), vec(coeff_r.data), coeff_l.adr_a, coeff_l.adr_b,
+                     1, Int(coeff_l.n_str_a))
+  
+  # Compute beta RDM
+  # Loop over alpha strings (outer), beta string substitutions (inner)
+  add_1rdm_for_spin!(rdm_b, vec(coeff_l.data), vec(coeff_r.data), coeff_l.adr_b, coeff_l.adr_a,
+                     Int(coeff_l.n_str_a), 1)
+end
+
+"""
+    make_1rdms!(rdm_a::Matrix{Scalar}, rdm_b::Matrix{Scalar}, coeff::FCIVector)
+
+Convenience method for computing 1-RDM of a single state (self-transition).
+"""
+function make_1rdms!(rdm_a::Matrix{Scalar}, rdm_b::Matrix{Scalar}, coeff::FCIVector)
+  make_1rdms!(rdm_a, rdm_b, coeff, coeff)
+end
+
+"""
+    make_2rdm!(rdm2::Array{Scalar, 4}, coeff::FCIVector, rdm1::Matrix{Scalar}, ThrNeglect=1e-16)
+
+Compute 2-particle reduced density matrix (2-RDM).
+
+Computes: `Γ[r,s,t,u] = <coeff|e^{rs}_{tu}|coef> = <coef| E^r_t E^s_u - \\delta_t^s E^r_u |coeff>`
+where `E^r_s = c†_r c_s` is the singlet excitation operator.
+
+The algorithm:
+1. Loop over blocks of alpha/beta strings
+2. Form intermediate matrices: `Inp[kl,K] = <K|c†_k c_l|J> c[J,K]`
+3. Contract to 2-RDM (E^r_t E^s_u): `R[tr,su] += Inp[tr,K] * Inp[su,K]`
+4. Permute and subtract to get final 2-RDM:
+   `Γ[r,s,t,u] = R[t,r,s,u] - RDM1[r,u] * δ_t^s`
+
+# Arguments
+- `rdm2`: Pre-allocated 4D array [n_orb, n_orb, n_orb, n_orb]
+- `coeff`: FCI vector
+
+# Notes
+- Computational cost: O(N_det × n_orb^4)
+"""
+function make_2rdm!(rdm2::Array{Scalar, 4}, coeff::FCIVector{OPattern}, rdm1::Matrix{Scalar}, ThrNeglect=1e-16) where OPattern
+  n_orb = Int(coeff.n_orb)
+  n_pairs_n = n_orb * n_orb
+  
+  @assert size(rdm2) == (n_orb, n_orb, n_orb, n_orb) "rdm2 must be n_orb × n_orb × n_orb × n_orb"
+  
+  adr_a = coeff.adr_a
+  adr_b = coeff.adr_b
+  
+  n_tgt_blk_k = 64
+  n_tgt_blk_kb = 64
+  
+  # Flatten rdm2 to matrix form [rs, tu]
+  rdm2_flat = reshape(rdm2, n_pairs_n, n_pairs_n)
+  fill!(rdm2_flat, 0.0)
+  
+  # Flatten coefficients
+  coeffs = vec(coeff.data)
+  n_str_a = Int(coeff.n_str_a)
+  n_str_b = Int(coeff.n_str_b)
+  
+  input = zeros(Scalar, n_pairs_n * n_tgt_blk_k * n_tgt_blk_kb)
+  # Pre-allocate StrInfo arrays with substitution buffers
+  max_subst = n_orb * n_orb
+  info_a_pool = [StrInfo{OPattern}(max_subst) for _ in 1:n_tgt_blk_k]
+  info_b_pool = [StrInfo{OPattern}(max_subst) for _ in 1:n_tgt_blk_kb]
+  
+  # Loop over beta string blocks
+  for block_b_start in 1:n_tgt_blk_kb:n_str_b
+    block_b_end = min(block_b_start + n_tgt_blk_kb - 1, n_str_b)
+    n_blk_b = block_b_end - block_b_start + 1
+    
+    # Get beta string substitutions for this block
+    info_b = @view info_b_pool[1:n_blk_b]
+    for (idx, str_idx) in enumerate(block_b_start:block_b_end)
+      pattern = make_pattern(adr_b, Address(str_idx))
+      n_subst = form_string_substs_for_spin!(info_b[idx].subst, nothing, adr_b, pattern)
+      info_b[idx].n_subst = FCIUInt(n_subst)
+    end
+    
+    # Loop over alpha string blocks
+    for block_a_start in 1:n_tgt_blk_k:n_str_a
+      block_a_end = min(block_a_start + n_tgt_blk_k - 1, n_str_a)
+      n_blk_a = block_a_end - block_a_start + 1
+      
+      # Get alpha string substitutions for this block
+      info_a = @view info_a_pool[1:n_blk_a]
+      for (idx, str_idx) in enumerate(block_a_start:block_a_end)
+        pattern = make_pattern(adr_a, Address(str_idx))
+        n_subst = form_string_substs_for_spin!(info_a[idx].subst, nothing, adr_a, pattern)
+        info_a[idx].n_subst = FCIUInt(n_subst)
+      end
+      
+      block_len = n_pairs_n * n_blk_a * n_blk_b
+      input[1:block_len] .= 0.0
+
+      c_sum = Ref{Scalar}(0.0)
+      
+      # Contract alpha strings:
+      # Inp[kl,K] = <K_α|c†_k c_l|J_α> c[J_α,K_β]
+      input_alpha = StridedView(input, (n_orb, n_orb, n_blk_a, n_blk_b), (1, n_orb, n_pairs_n, n_pairs_n * n_blk_a))
+      beta_offset = (block_b_start - 1) * n_str_a
+      coeff_beta = StridedView(coeffs, (n_str_a, n_blk_b), (1, n_str_a), beta_offset)
+      block_contract_cc1_nosym!(input_alpha, info_a, coeff_beta, c_sum, 1.0)
+      
+      # Contract beta strings (add contribution):
+      # Inp[kl,K] += <K_β|c†_k c_l|J_β> c[K_α,J_β]
+      input_beta = StridedView(input, (n_orb, n_orb, n_blk_b, n_blk_a), (1, n_orb, n_pairs_n * n_blk_a, n_pairs_n))
+      alpha_offset = block_a_start - 1
+      coeff_alpha = StridedView(coeffs, (n_str_b, n_blk_a), (n_str_a, 1), alpha_offset)
+      block_contract_cc1_nosym!(input_beta, info_b, coeff_alpha, c_sum, 1.0)
+      
+      # Contract to 2-RDM if contributions are significant
+      if c_sum[] > ThrNeglect
+        # Rdm2[rs,tu] += Inp[rs,K] * Inp[tu,K]^T
+        # This is: rdm2 += inp_k * inp_k^T (rank-k update)
+        inp_k_mat = reshape(@view(input[1:block_len]), n_pairs_n, n_blk_a * n_blk_b)
+        mul!(rdm2_flat, inp_k_mat, inp_k_mat', 1.0, 1.0)
+      end
+    end
+  end
+  
+  # Symmetrize (we only computed upper triangle)
+  for tu in 1:n_pairs_n
+    for rs in 1:tu-1
+      rdm2_flat[tu, rs] = rdm2_flat[rs, tu]
+    end
+  end
+
+  # Transpose indices
+  for u in 1:n_orb
+    # Transpose first two indices: computed <E^s_r E^t_u>, need <E^r_s E^t_u>
+    for t in 1:n_orb
+      transpose_inplace_sqr!(@view(rdm2[:, :, t, u]))
+    end
+    # Transpose two middle indices and subtract 1-RDM contribution to get E_rs^tu
+    for r in 1:n_orb
+      transpose_inplace_sqr!(@view(rdm2[r, :, :, u]))
+      for s in 1:n_orb
+        rdm2[r, s, s, u] -= rdm1[r, u]
+      end
+    end
+  end
+end
+
+"""
+    transpose_inplace_sqr!(mat_view::AbstractMatrix)
+
+Transpose a square matrix in-place.
+
+Transposes indices: mat[i,j] ↔ mat[j,i].
+"""
+function transpose_inplace_sqr!(mat_view::AbstractMatrix)
+  @assert size(mat_view, 1) == size(mat_view, 2) "Matrix must be square"
+
+  n = size(mat_view, 1)
+  for i in 1:n
+    for j in 1:i-1
+      mat_view[i, j], mat_view[j, i] = mat_view[j, i], mat_view[i, j]
+    end
+  end
+end
+
+"""
+    contract!(term::HamiltonianTerm2e, r::FCIVector, c::FCIVector, prefactor::Scalar)
+
+Apply two-electron Hamiltonian term.
+"""
+function contract!(term::HamiltonianTerm2e, r::FCIVector{OPattern}, c::FCIVector{OPattern}, prefactor) where OPattern
+  @assert compatible(r, c) "Incompatible FCI vectors"
+
+  base_prefactor = term.base_factor * prefactor
+
+  n_str_a = Int(r.n_str_a)
+  n_str_b = Int(r.n_str_b)
+  n_orb = Int(term.n_orb)
+  n_pairs = n_orb * (n_orb + 1) ÷ 2
+
+  # Data is stored in [alpha, beta] order
+  coeff = reshape(c.data, :)
+  resid = reshape(r.data, :)
+
+  use_symmetry_ab = term.spatial && (n_spin(r) == 0) && r.is_spin_projected
+  if use_symmetry_ab
+    symmetrize_ci_vector!(c)
+    coeff = reshape(c.data, :)
+  end
+
+  adr_a = r.adr_a
+  adr_b = r.adr_b
+
+  n_tgt_blk_k = 64
+  n_tgt_blk_kb = 64
+  # Pre-allocate input and output buffers
+  n_block_cols = n_tgt_blk_k * n_tgt_blk_kb
+  spatial_block_len = n_pairs * n_block_cols
+  block_len = spatial_block_len * (term.spatial ? 1 : 2)
+  input = zeros(Scalar, block_len)
+  output = similar(input)
+  # Pre-allocate StrInfo arrays with pre-allocated subst vectors
+  # Each StrInfo gets its own subst buffer to avoid allocations in loops
+  max_subst = n_orb * n_orb
+  info_a = [StrInfo{OPattern}(max_subst) for _ in 1:n_tgt_blk_k]
+  info_b = [StrInfo{OPattern}(max_subst) for _ in 1:n_tgt_blk_kb]
+
+  dummy_ref = Ref{Scalar}(0.0)
+
+  for block_b_start in 1:n_tgt_blk_kb:n_str_b
+    block_b_end = min(block_b_start + n_tgt_blk_kb - 1, n_str_b)
+    n_blk_b = block_b_end - block_b_start + 1
+
+    for (idx, str_idx) in enumerate(block_b_start:block_b_end)
+      pattern = make_pattern(adr_b, Address(str_idx))
+      # Fill pre-allocated buffer directly, no copying needed
+      n_subst = form_string_substs_for_spin!(info_b[idx].subst, nothing, adr_b, pattern)
+      info_b[idx].n_subst = FCIUInt(n_subst)
+    end
+
+    for block_a_start in 1:n_tgt_blk_k:n_str_a
+      block_a_end = min(block_a_start + n_tgt_blk_k - 1, n_str_a)
+      n_blk_a = block_a_end - block_a_start + 1
+
+      scale_factor = base_prefactor
+      if use_symmetry_ab
+        if block_a_start > block_b_start
+          continue
+        elseif block_a_start < block_b_start
+          scale_factor *= 2.0  # symmetry correction
+        end
+      end
+
+      for (idx, str_idx) in enumerate(block_a_start:block_a_end)
+        pattern = make_pattern(adr_a, Address(str_idx))
+        # Fill pre-allocated buffer directly, no copying needed
+        n_subst = form_string_substs_for_spin!(info_a[idx].subst, nothing, adr_a, pattern)
+        info_a[idx].n_subst = FCIUInt(n_subst)
+      end
+
+      n_block_cols = n_blk_a * n_blk_b
+      spatial_block_len = n_pairs * n_block_cols
+      block_len = spatial_block_len * (term.spatial ? 1 : 2)
+
+      input[1:block_len] .= 0.0
+      # In spatial case, alpha and beta point to same memory
+      io_beta_offset = term.spatial ? 0 : spatial_block_len
+
+      csum = Ref{Scalar}(0.0)
+
+      beta_offset = (block_b_start - 1) * n_str_a
+      coeff_beta = StridedView(coeff, (n_str_a, n_blk_b), (1, n_str_a), beta_offset)
+      input_alpha = StridedView(input, (n_pairs, n_blk_a, n_blk_b), (1, n_pairs, n_pairs * n_blk_a))
+      block_contract_cc1!(input_alpha, info_a, coeff_beta, 'c', csum, 1.0)
+
+      alpha_offset = block_a_start - 1
+      coeff_alpha = StridedView(coeff, (n_str_b, n_blk_a), (n_str_a, 1), alpha_offset)
+      input_beta = StridedView(input, (n_pairs, n_blk_b, n_blk_a), (1, n_pairs * n_blk_a, n_pairs),
+                               io_beta_offset)
+      block_contract_cc1!(input_beta, info_b, coeff_alpha, 'c', csum, 1.0)
+
+      if csum[] > term.thr_negligible
+        input_a_mat = reshape(@view(input[1:spatial_block_len]), n_pairs, n_block_cols)
+        output_a_mat = reshape(@view(output[1:spatial_block_len]), n_pairs, n_block_cols)
+
+        if term.spatial
+          # Spatial case
+          mul!(output_a_mat, term.op2_matrix_aa, input_a_mat)
+        else
+          # Non-spatial case: separate matrices
+          mul!(output_a_mat, term.op2_matrix_aa, input_a_mat)
+
+          input_b_mat = reshape(@view(input[(1 + io_beta_offset):block_len]), n_pairs, n_block_cols)
+          output_b_mat = reshape(@view(output[(1 + io_beta_offset):block_len]), n_pairs, n_block_cols)
+          mul!(output_b_mat, term.op2_matrix_bb, input_b_mat)
+          mul!(output_a_mat, term.op2_matrix_ab, input_b_mat, 1.0, 1.0)
+          mul!(output_b_mat, term.op2_matrix_ab', input_a_mat, 1.0, 1.0)
+        end
+
+        resid_beta = StridedView(resid, (n_str_a, n_blk_b), (1, n_str_a), beta_offset)
+        output_alpha = StridedView(output, (n_pairs, n_blk_a, n_blk_b), (1, n_pairs, n_pairs * n_blk_a))
+        block_contract_cc1!(output_alpha, info_a, resid_beta, 'R', dummy_ref, scale_factor)
+
+        resid_alpha = StridedView(resid, (n_str_b, n_blk_a), (n_str_a, 1), alpha_offset)
+        output_beta = StridedView(output, (n_pairs, n_blk_b, n_blk_a), (1, n_pairs * n_blk_a, n_pairs),
+                                  io_beta_offset)
+        block_contract_cc1!(output_beta, info_b, resid_alpha, 'R', dummy_ref, scale_factor)
+      end
+    end
+  end
+
+  resid_matrix = reshape(resid, n_str_a, n_str_b)
+  # No permutedims needed since data is now stored in [alpha, beta] order
+  r.data .= resid_matrix
+
+  if use_symmetry_ab
+    symmetrize_ci_vector!(r)
+  end
+end
\ No newline at end of file
diff --git a/src/fci/fci_pspace.jl b/src/fci/fci_pspace.jl
new file mode 100644
index 00000000..5abaa2b9
--- /dev/null
+++ b/src/fci/fci_pspace.jl
@@ -0,0 +1,801 @@
+# fci_pspace.jl - P-space (P-space) algorithm implementation
+# Implements enhanced initial guess generation and preconditioning
+
+using LinearAlgebra
+
+"""
+    project_to_pspace(r::FCIVector, pspace_data::PSpaceData) -> Vector{Scalar}
+
+Extract P-space components from full CI vector.
+Returns a vector of size n_pspace containing the coefficients at P-space determinants.
+"""
+function project_to_pspace(r::FCIVector, pspace_data::PSpaceData)
+  r_pspace = Vector{Scalar}(undef, pspace_data.n_pspace)
+  for i in 1:(pspace_data.n_pspace)
+    addr = pspace_data.indices[i]
+    r_pspace[i] = r.data[addr]
+  end
+  return r_pspace
+end
+
+"""
+    build_pspace_hamiltonian_selected!(context::FCIContext)
+
+Build P-space Hamiltonian using selected CI framework.
+"""
+function build_pspace_hamiltonian_selected!(context::FCIContext)
+  # Get P-space data from context
+  pspace = context.pspace_data
+  n_pspace = length(pspace.determinants)
+
+  # Create selected CI context with new interface
+  selected_ctx = setup_selected_ci_from_determinants!(context, pspace.determinants)
+
+  # Initialize P-space Hamiltonian matrix
+  H_pspace = zeros(Scalar, n_pspace, n_pspace)
+
+  # For each P-space determinant
+  for i in 1:n_pspace
+    # Create unit vector for determinant i
+    unit_vec = zeros(Scalar, n_pspace)
+    unit_vec[i] = one(Scalar)
+
+    # Apply Hamiltonian using new interface
+    result_vec = zeros(Scalar, n_pspace)
+    contract_hamiltonian_selected!(result_vec, unit_vec, selected_ctx, one(Scalar))
+
+    # Store column of Hamiltonian matrix
+    H_pspace[:, i] = result_vec
+  end
+
+  # Store in P-space data structure
+  pspace.hamiltonian = H_pspace
+
+  return nothing
+end
+
+"""
+    get_reference_determinant(context::Union{FCIContext, CIPHIContext}) -> Determinant
+
+Return the reference determinant.
+This is used as the starting point for P-space determinant selection.
+"""
+function get_reference_determinant(context::Union{FCIContext, CIPHIContext})::Determinant
+  return context.reference_det
+end
+
+"""
+    count_excitation_level(det1::Determinant, det2::Determinant) -> Int
+
+Count the excitation level between two determinants.
+Returns the number of orbital differences (alpha + beta).
+"""
+function count_excitation_level(det1::Determinant, det2::Determinant)::Int
+  alpha_diff = count_ones(det1.alpha ⊻ det2.alpha)
+  beta_diff = count_ones(det1.beta ⊻ det2.beta)
+  return (alpha_diff + beta_diff) ÷ 2  # Each excitation changes 2 orbitals
+end
+
+"""
+    determinant_from_address(context::FCIContext, addr::Address) -> Determinant
+
+Convert a determinant address to alpha/beta orbital patterns.
+Uses the addressing tables to reconstruct the determinant.
+"""
+function determinant_from_address(context::FCIContext, addr)
+  # Convert 1-based address to 0-based for decomposition
+  addr_0based = addr - 1
+
+  # Convert linear address to (addr_a, addr_b) - both will be 0-based
+  addr_a = addr_0based % context.adr_a.adr_count
+  addr_b = addr_0based ÷ context.adr_a.adr_count
+
+  # Convert addresses to orbital patterns using existing addressing functions
+  alpha_pattern = make_pattern(context.adr_a, Address(addr_a+1))
+  beta_pattern = make_pattern(context.adr_b, Address(addr_b+1))
+
+  return Determinant(alpha_pattern, beta_pattern)
+end
+
+"""
+    address_from_determinant(context::FCIContext, det::Determinant) -> Address
+
+Convert a determinant to its linear address in the CI vector.
+"""
+function address_from_determinant(context::FCIContext, det::Determinant)::Address
+  addr_a = context.adr_a(det.alpha)
+  addr_b = context.adr_b(det.beta)
+
+  # Calculate 1-based linear address
+  return Address(addr_a + (addr_b - 1) * context.adr_a.adr_count)
+end
+
+"""
+    select_pspace_determinants!(context::FCIContext)
+
+Select P-space determinants based on the configured selection method.
+Populates context.pspace_data with selected determinants and their indices.
+"""
+function select_pspace_determinants!(context::FCIContext)
+  opts = context.options
+  pspace = context.pspace_data
+
+  # Build HF reference determinant
+  hf_ref = get_reference_determinant(context)
+  pspace.reference_det = hf_ref
+
+  # Get diagonal Hamiltonian elements for energy-based selection
+  n_total = n_data(context.coeff)
+
+  if context.options.print_level >= 2
+    println("Selecting P-space determinants:")
+    println("  Method: $(opts.pspace_selection_method)")
+    println("  Max size: $(opts.max_pspace_size)")
+    println("  Max excitation: $(opts.max_pspace_excitation)")
+    println("  Energy threshold: $(opts.pspace_energy_threshold)")
+  end
+
+  # Create candidate list with energy and excitation level
+  candidates = Tuple{Address, Scalar, Int}[]  # (address, energy, excitation_level)
+
+  # Calculate HF energy once (used for thresholding and sorting)
+  hf_addr = address_from_determinant(context, hf_ref)
+  hf_energy::Scalar = context.diag_h.data[hf_addr]
+
+  for addr in Address(1):n_total
+    det = determinant_from_address(context, addr)
+
+    # Calculate excitation level from HF reference
+    excitation_level = count_excitation_level(hf_ref, det)
+
+    # Filter by maximum excitation level
+    if excitation_level > opts.max_pspace_excitation
+      continue
+    end
+
+    # Get diagonal energy for this determinant
+    diagonal_energy = context.diag_h.data[addr]  # addr is now 1-based
+
+    # Apply energy threshold (relative to HF diagonal energy)
+    if diagonal_energy - hf_energy > opts.pspace_energy_threshold
+      continue
+    end
+
+    push!(candidates, (addr, diagonal_energy, excitation_level))
+  end
+
+  # Sort candidates based on selection method
+  if opts.pspace_selection_method == :energy
+    # Sort by diagonal energy (lowest first)
+    sort!(candidates, by = x -> x[2])
+  elseif opts.pspace_selection_method == :excitation
+    # Sort by excitation level, then by energy
+    sort!(candidates, by = x -> (x[3], x[2]))
+  elseif opts.pspace_selection_method == :hybrid
+    # Balanced approach: weight both energy and excitation level
+    sort!(candidates, by = x -> (x[3] * 0.1 + (x[2] - hf_energy)))
+  else
+    error("Unknown P-space selection method: $(opts.pspace_selection_method)")
+  end
+
+  # Select top candidates up to max_pspace_size
+  n_selected = min(length(candidates), opts.max_pspace_size)
+
+  # Resize arrays
+  resize!(pspace.determinants, n_selected)
+  resize!(pspace.indices, n_selected)
+
+  # Store selected determinants
+  for i in 1:n_selected
+    addr, energy, excitation_level = candidates[i]
+    pspace.determinants[i] = determinant_from_address(context, addr)
+    pspace.indices[i] = addr
+  end
+
+  pspace.n_pspace = n_selected
+
+  if context.options.print_level >= 2
+    println("  Selected $(n_selected) determinants for P-space")
+    if n_selected > 0
+      min_energy = candidates[1][2]
+      max_energy = candidates[n_selected][2]
+      println("  Energy range: $min_energy to $max_energy Hartree")
+    end
+  end
+
+  return nothing
+end
+
+"""
+    build_pspace_hamiltonian!(context::FCIContext)
+
+Build the P-space Hamiltonian matrix using efficient Selected CI machinery.
+This replaces the slow full-space approach with fast selected-space operations.
+"""
+function build_pspace_hamiltonian!(context::FCIContext)
+  # Use the new efficient Selected CI implementation
+  build_pspace_hamiltonian_selected!(context)
+  return nothing
+end
+
+"""
+    diagonalize_pspace_hamiltonian!(context::FCIContext)
+
+Diagonalize the P-space Hamiltonian matrix to obtain eigenvalues and eigenvectors.
+"""
+function diagonalize_pspace_hamiltonian!(context::FCIContext)
+  pspace = context.pspace_data
+  n_pspace = pspace.n_pspace
+
+  if n_pspace == 0 || isempty(pspace.hamiltonian)
+    error("P-space Hamiltonian not built")
+  end
+
+  if context.options.print_level >= 2
+    println("Diagonalizing P-space Hamiltonian")
+  end
+
+  # Full diagonalization 
+  eigenvals, eigenvecs = eigen(Symmetric(pspace.hamiltonian))
+
+  # Store results (eigenvalues are already sorted by eigen())
+  pspace.eigenvalues = eigenvals
+  pspace.eigenvectors = eigenvecs
+
+  if context.options.print_level >= 2
+    n_print = min(3, n_pspace)
+    println("P-space eigenvalues ($(n_print) lowest):")
+    for i in 1:n_print
+      println("  E[$i] = $(eigenvals[i]) Hartree")
+    end
+  end
+
+  return nothing
+end
+
+# ===========================================
+# Small-Space Initial Guess
+# ===========================================
+
+"""
+    select_small_space_determinants(context::FCIContext, target_size::Int, nstates::Int=1) -> Vector{Determinant}
+
+Select determinants for small-space Hamiltonian diagonalization.
+Uses the same hybrid selection method as traditional P-space.
+
+# Arguments
+- `context`: FCI context
+- `target_size`: Target number of determinants (adaptive: max(100, sqrt(target_selection), 5*nstates))
+- `nstates`: Number of states to compute (used for sizing)
+
+# Returns
+- Vector of selected determinants
+"""
+function select_small_space_determinants(context::FCIContext{OPattern}, target_size, nstates=1) where OPattern
+  # Build HF reference determinant
+  hf_ref = get_reference_determinant(context)
+  
+  # Get diagonal Hamiltonian elements for energy-based selection
+  n_total = n_data(context.coeff)
+  
+  if context.options.print_level >= 2
+    println("  Small-space selection (hybrid method):")
+    println("    Target size: $target_size determinants")
+    println("    Total determinants: $n_total")
+  end
+  
+  # Create candidate list with energy and excitation level
+  # Use similar criteria as traditional P-space but with larger threshold
+  candidates = Tuple{Determinant{OPattern}, Scalar, Int}[]  # (determinant, energy, excitation_level)
+  
+  hf_addr = address_from_determinant(context, hf_ref)
+  hf_energy::Scalar = context.diag_h.data[hf_addr]
+  
+  # Use larger energy threshold for small-space (more permissive)
+  pspace_energy_threshold = 1.0  # Hartree (much larger than typical P-space)
+  max_pspace_excitation = 4      # Upto quadruple excitations (for efficiency)
+  
+  for addr in Address(1):n_total
+    det = determinant_from_address(context, addr)
+    
+    # Calculate excitation level from HF reference
+    excitation_level = count_excitation_level(hf_ref, det)
+    
+    # Filter by maximum excitation level
+    if excitation_level > max_pspace_excitation
+      continue
+    end
+    
+    # Get diagonal energy for this determinant
+    diagonal_energy = context.diag_h.data[addr]
+    
+    # Apply energy threshold (relative to HF diagonal energy)
+    if diagonal_energy - hf_energy > pspace_energy_threshold
+      continue
+    end
+    
+    push!(candidates, (det, diagonal_energy, excitation_level))
+  end
+  
+  # Sort using hybrid method: weight both energy and excitation level
+  sort!(candidates, by = x -> (x[3] * 0.1 + (x[2] - hf_energy)))
+  
+  # Select top candidates up to target_size
+  n_selected = min(length(candidates), target_size)
+  
+  if context.options.print_level >= 2
+    println("    Selected $n_selected determinants")
+    if n_selected > 0
+      min_energy = candidates[1][2]
+      max_energy = candidates[n_selected][2]
+      println("    Energy range: $(min_energy - hf_energy) to $(max_energy - hf_energy) Ha above HF")
+    end
+  end
+  
+  # Extract determinants
+  selected_dets = [candidates[i][1] for i in 1:n_selected]
+  
+  return selected_dets
+end
+
+"""
+    select_small_space_determinants(context::CIPHIContext, target_size::Int, nstates::Int=1) -> Vector{Determinant}
+
+Select determinants for small-space Hamiltonian diagonalization.
+For CIPHIContext, generates determinants by excitation level from reference,
+then calculates diagonal energies only for the generated determinants.
+
+# Arguments
+- `context`: CIPHI context
+- `target_size`: Target number of determinants (adaptive: max(100, sqrt(target_selection), 5*nstates))
+- `nstates`: Number of states to compute (used for sizing)
+
+# Returns
+- Vector of selected determinants
+"""
+function select_small_space_determinants(context::CIPHIContext{OPattern}, target_size, nstates=1) where OPattern
+  # Build HF reference determinant
+  hf_ref = get_reference_determinant(context)
+  
+  if context.options.print_level >= 2
+    println("  Small-space selection (excitation-based for CIPHI):")
+    println("    Target size: $target_size determinants")
+  end
+  
+  # Generate determinants by excitation level (up to quadruples)
+  max_pspace_excitation = 4
+  
+  # Extract occupied and virtual orbitals from reference
+  n_alpha, n_beta = context.n_elec
+  n_orb = context.n_orb
+  
+  alpha_occ = BufVec(zeros(Int, n_orb))
+  alpha_virt = BufVec(zeros(Int, n_orb))
+  occupied_and_virtual_orbitals!(alpha_occ, alpha_virt, hf_ref.alpha, n_orb)
+  beta_occ = BufVec(zeros(Int, n_orb))
+  beta_virt = BufVec(zeros(Int, n_orb))
+  occupied_and_virtual_orbitals!(beta_occ, beta_virt, hf_ref.beta, n_orb)
+  
+  # Generate determinants by excitation level
+  candidates_by_level = Vector{Determinant{OPattern}}[]
+  
+  # Level 0: HF reference
+  push!(candidates_by_level, [hf_ref])
+  
+  if context.options.print_level >= 2
+    println("    Level 0 (reference): 1 determinant")
+  end
+  
+  # Level 1: Singles
+  if max_pspace_excitation >= 1
+    singles = Determinant{OPattern}[]
+    for i in alpha_occ, a in alpha_virt
+      push!(singles, single_excitation_alpha(hf_ref, i, a))
+    end
+    for i in beta_occ, a in beta_virt
+      push!(singles, single_excitation_beta(hf_ref, i, a))
+    end
+    push!(candidates_by_level, singles)
+    if context.options.print_level >= 2
+      println("    Level 1 (singles): $(length(singles)) determinants")
+    end
+  end
+  
+  # Level 2: Doubles
+  if max_pspace_excitation >= 2
+    doubles = Determinant{OPattern}[]
+    # Alpha-alpha doubles
+    for i in eachindex(alpha_occ), j in 1:(i-1)
+      for a in eachindex(alpha_virt), b in 1:(a-1)
+        det = double_excitation_alpha(hf_ref, alpha_occ[i], alpha_occ[j], alpha_virt[a], alpha_virt[b])
+        push!(doubles, det)
+      end
+    end
+    # Beta-beta doubles
+    for i in eachindex(beta_occ), j in 1:(i-1)
+      for a in eachindex(beta_virt), b in 1:(a-1)
+        det = double_excitation_beta(hf_ref, beta_occ[i], beta_occ[j], beta_virt[a], beta_virt[b])
+        push!(doubles, det)
+      end
+    end
+    # Alpha-beta mixed doubles
+    for i in alpha_occ, a in alpha_virt
+      for j in beta_occ, b in beta_virt
+        det = double_excitation_mixed(hf_ref, i, j, a, b)
+        push!(doubles, det)
+      end
+    end
+    push!(candidates_by_level, doubles)
+    if context.options.print_level >= 2
+      println("    Level 2 (doubles): $(length(doubles)) determinants")
+    end
+  end
+  
+  # Level 3 and 4: Can be added if needed, but typically doubles are sufficient
+  # For now, we'll stop at doubles for efficiency
+  
+  # Flatten and calculate diagonal energies
+  candidates = Tuple{Determinant{OPattern}, Scalar, Int}[]  # (determinant, energy, excitation_level)
+  
+  for (level, dets) in enumerate(candidates_by_level)
+    for det in dets
+      # Calculate diagonal energy on-the-fly using compute_diagonal_element
+      diagonal_energy = compute_diagonal_element(det, context)
+      push!(candidates, (det, diagonal_energy, level-1))
+    end
+  end
+  
+  # Calculate HF energy for sorting
+  hf_energy = compute_diagonal_element(hf_ref, context)
+  
+  # Sort using hybrid method: weight both energy and excitation level
+  sort!(candidates, by = x -> (x[3] * 0.1 + (x[2] - hf_energy)))
+  
+  # Select top candidates up to target_size
+  n_selected = min(length(candidates), target_size)
+  
+  if context.options.print_level >= 2
+    println("    Total candidates: $(length(candidates))")
+    println("    Selected: $n_selected determinants")
+    if n_selected > 0
+      min_energy = candidates[1][2]
+      max_energy = candidates[n_selected][2]
+      println("    Energy range: $(min_energy - hf_energy) to $(max_energy - hf_energy) Ha above HF")
+    end
+  end
+  
+  # Extract determinants
+  selected_dets = [candidates[i][1] for i in 1:n_selected]
+  
+  return selected_dets
+end
+
+"""
+    build_small_space_hamiltonian(context::Union{FCIContext, CIPHIContext}, determinants::Vector{Determinant}) -> Matrix{Scalar}
+
+Build Hamiltonian matrix for small space of determinants.
+Uses Selected CI framework for efficient matrix element computation.
+
+# Arguments
+- `context`: FCI or CIPHIContext
+- `determinants`: Vector of determinants spanning the small space
+
+# Returns
+- Hamiltonian matrix H[i,j] = ⟨det_i|H|det_j⟩
+"""
+function build_small_space_hamiltonian(context::Union{FCIContext,CIPHIContext}, determinants)::Matrix{Scalar}
+  n_small = length(determinants)
+  
+  if context.options.print_level >= 2
+    println("  Building small-space Hamiltonian ($n_small × $n_small)")
+  end
+  
+  # Create selected CI context
+  selected_ctx = setup_selected_ci_from_determinants!(context, determinants)
+  
+  # Build Hamiltonian matrix using Selected CI machinery
+  H_small = hamiltonian_matrix(selected_ctx)
+  
+  return H_small
+end
+
+"""
+    SmallSpaceResult
+
+Result from small-space Hamiltonian diagonalization.
+"""
+struct SmallSpaceResult{OPattern}
+  determinants::Vector{Determinant{OPattern}}    # Determinants in small space
+  eigenvalues::Vector{Float64}         # Eigenvalues (nstates lowest)
+  eigenvectors::Matrix{Float64}        # Eigenvectors in small-space basis (n_small × nstates)
+  n_small::Int                         # Size of small space
+  nstates::Int                         # Number of states computed
+end
+
+"""
+    initialize_multistate_from_small_space(context::Union{FCIContext, CIPHIContext}, target_selection::Int, nstates::Int) -> SmallSpaceResult
+
+Initialize multi-state CIPHI using small-space Hamiltonian diagonalization.
+This provides better initial guesses for all states, preventing missed excited states.
+
+# Algorithm
+1. Select small space: max(100, sqrt(target_selection), 5*nstates) determinants
+2. Build Hamiltonian in small space
+3. Diagonalize to get nstates lowest eigenstates
+4. Return determinants and eigenvectors as initial guess for CIPHI
+
+# Arguments
+- `context`: FCI or CIPHI context
+- `target_selection`: Target CIPHI variational space size (for adaptive sizing)
+- `nstates`: Number of states to compute
+
+# Returns
+- `SmallSpaceResult` containing determinants, eigenvalues, and eigenvectors
+"""
+function initialize_multistate_from_small_space(context::Union{FCIContext, CIPHIContext{OPattern}},
+                                target_selection::Int, nstates::Int)::SmallSpaceResult{OPattern} where OPattern
+  
+  if context.options.print_level >= 1
+    println("\nSmall-Space Initial Guess Generation")
+  end
+  
+  # 1. Determine small-space size (adaptive)
+  small_space_size = max(100, trunc(Int,sqrt(target_selection)), 5 * nstates)
+  
+  if context.options.print_level >= 1
+    println("  Adaptive sizing: max(100, sqrt($target_selection), 5×$nstates) = $small_space_size")
+  end
+  
+  # 2. Select determinants using hybrid method (same as traditional P-space)
+  small_space_dets = select_small_space_determinants(context, small_space_size, nstates)
+  n_small = length(small_space_dets)
+  
+  if n_small < nstates
+    error("Small-space size ($n_small) < nstates ($nstates). Cannot compute $nstates states.")
+  end
+  
+  # 3. Build Hamiltonian in small space
+  H_small = build_small_space_hamiltonian(context, small_space_dets)
+  
+  # 4. Diagonalize for nstates lowest eigenstates
+  if context.options.print_level >= 2
+    println("  Diagonalizing small-space Hamiltonian for $nstates states")
+  end
+  
+  eigenvals, eigenvecs = eigen(Hermitian(H_small))
+
+  # Extract nstates lowest states
+  eigenvalues_selected = eigenvals[1:nstates]
+  eigenvectors_selected = eigenvecs[:, 1:nstates]
+  
+  if context.options.print_level >= 1
+    println("  Small-space energies (electronic):")
+    for (i, E) in enumerate(eigenvalues_selected)
+      E_total = E + context.fcidump.int0
+      println("    State $i: $E_total Hartree (electronic: $E)")
+    end
+  end
+  
+  return SmallSpaceResult{OPattern}(small_space_dets, eigenvalues_selected, eigenvectors_selected,
+                          n_small, nstates)
+end
+
+"""
+    setup_pspace!(context::FCIContext, n_states::Int=1)
+
+Complete P-space setup: select determinants, build Hamiltonian, and diagonalize.
+This is the main entry point for P-space initialization.
+
+Supports two modes:
+1. Traditional: Excitation-based or energy-based determinant selection
+2. HBCI: Uses Heat-Bath CI to select important determinants (more efficient)
+
+# Arguments
+- `context`: FCI context
+- `n_states`: Number of states to compute in subsequent Davidson (for CIPHI multi-state P-space)
+"""
+function setup_pspace!(context::FCIContext, n_states::Int=1)
+  if context.options.print_level >= 1
+    println("Setting up P-space for enhanced initial guess")
+    if n_states > 1 && (context.options.pspace_selection_method == :ciphi || 
+                        context.options.pspace_selection_method == :sci)
+      println("  Multi-state P-space: computing $n_states roots in CIPHI")
+    end
+  end
+
+  # Diagonal Hamiltonian should already be computed during init_hamiltonian_terms!
+  if all(x -> x == 0, context.diag_h.data)
+    error("Diagonal Hamiltonian not initialized. Call init_hamiltonian_terms! first.")
+  end
+
+  # Check if CIPHI-based P-space selection is enabled
+  if context.options.pspace_selection_method == :ciphi || context.options.pspace_selection_method == :sci
+    # Use CIPHI for P-space selection
+    # Pass n_states so CIPHI computes the same number of roots
+    setup_pspace_ciphi!(context, n_states)
+  else
+    # Traditional P-space selection (single-state only for now)
+    select_pspace_determinants!(context)
+  end
+
+  if context.pspace_data.n_pspace == 0
+    if context.options.print_level >= 1
+      println("Warning: No P-space determinants selected, using standard initial guess")
+    end
+    return
+  end
+
+  # Build and diagonalize P-space Hamiltonian
+  build_pspace_hamiltonian!(context)
+  diagonalize_pspace_hamiltonian!(context)
+
+  if context.options.print_level >= 1
+    println("P-space setup complete ($(context.pspace_data.n_pspace) determinants)")
+  end
+
+  return nothing
+end
+
+"""
+    setup_pspace_ciphi!(context::FCIContext, n_states::Int=1)
+
+Use CIPHI to select P-space determinants.
+This provides a more efficient and targeted selection compared to traditional methods.
+
+The selected determinants from CIPHI variational space become the P-space for
+subsequent full FCI Davidson iterations.
+
+# Arguments
+- `context`: FCI context
+- `n_states`: Number of states to compute (CIPHI will compute the same number of roots)
+"""
+function setup_pspace_ciphi!(context::FCIContext, n_states::Int=1)
+  opts = context.options
+  
+  if context.options.print_level >= 1
+    println("  Using CIPHI for P-space selection")
+    println("  Target size: $(opts.max_pspace_size)")
+    println("  CIPHI ε₁: $(opts.pspace_ciphi_epsilon)")
+    if n_states > 1
+      println("  CIPHI nstates: $n_states (matching FCI)")
+    end
+  end
+  
+  # Configure CIPHI options for P-space generation
+  # CRITICAL: Use same nstates as the final FCI calculation for multi-state
+  ciphi_options = CIPHIOptions(
+    target_selection = opts.max_pspace_size,
+    epsilon = opts.pspace_ciphi_epsilon,
+    tol = 1e-6,  # Convergence threshold for CIPHI iterations
+    max_iter = 10,
+    shift = opts.shift,
+    compute_pt2 = false,  # Don't need PT2 for P-space
+    verbose = false,  # Keep CIPHI output minimal
+    nstates = n_states  # Match the number of states in the final FCI calculation
+  )
+
+  # Run CIPHI to get selected determinants
+  # Returns: E_vec (Vector{Float64}), coeffs_matrix (Matrix{Float64}), dets, pt2_result
+  E_ciphi_vec, coeffs_ciphi_matrix, dets_ciphi, _ = run_ciphi!(context, ciphi_options)
+  
+  if context.options.print_level >= 1
+    println("  CIPHI selected $(length(dets_ciphi)) determinants")
+    if n_states == 1
+      println("  CIPHI energy: $(E_ciphi_vec[1]) Hartree")
+    else
+      println("  CIPHI energies:")
+      for (i, E) in enumerate(E_ciphi_vec)
+        println("    State $i: $E Hartree")
+      end
+    end
+  end
+  
+  # Convert CIPHI determinants to P-space indices
+  n_selected = length(dets_ciphi)
+  
+  # Limit to requested max_pspace_size if HBCI selected more
+  if n_selected > opts.max_pspace_size
+    @warn "HBCI selected $n_selected determinants, exceeding requested max_pspace_size $(opts.max_pspace_size). Truncating."
+    n_selected = opts.max_pspace_size
+  end
+  
+  # Resize P-space storage arrays
+  resize!(context.pspace_data.indices, n_selected)
+  resize!(context.pspace_data.determinants, n_selected)
+  
+  # Store selected determinants and their addresses
+  for i in 1:n_selected
+    det = dets_ciphi[i]
+    addr = address_from_determinant(context, det)
+    context.pspace_data.determinants[i] = det
+    context.pspace_data.indices[i] = addr
+  end
+  
+  context.pspace_data.n_pspace = n_selected
+  
+  # Resize eigenvalue/eigenvector storage (will be filled by diagonalize_pspace_hamiltonian!)
+  # For now, pre-populate with CIPHI results
+  context.pspace_data.eigenvalues = zeros(Scalar, n_selected)
+  context.pspace_data.eigenvectors = zeros(Scalar, n_selected, n_selected)
+  
+  # Store CIPHI eigenvector coefficients for ground state as first eigenvector (good initial guess)
+  # coeffs_ciphi_matrix is (n_dets × nstates), extract ground state coefficients
+  if size(coeffs_ciphi_matrix, 1) == n_selected
+    context.pspace_data.eigenvalues[1] = E_ciphi_vec[1] - context.fcidump.int0  # Electronic energy
+    context.pspace_data.eigenvectors[:, 1] = coeffs_ciphi_matrix[:, 1]  # Ground state coefficients
+  end
+  
+  return nothing
+end
+
+# ===========================================
+# PSpace Enhanced Initial Guess Generation
+# ===========================================
+
+"""
+    project_pspace_to_fullspace!(v_full::FCIVector, v_pspace::Vector{Scalar}, 
+                                 pspace_data::PSpaceData)
+
+Project P-space eigenvector onto full CI space.
+Zeros coefficients for determinants not in P-space and normalizes.
+"""
+function project_pspace_to_fullspace!(v_full::FCIVector, v_pspace::Vector{Scalar}, pspace_data::PSpaceData)
+  # Zero the full vector
+  fill!(v_full.data, 0.0)
+
+  # Project P-space coefficients onto full space
+  for i in 1:(pspace_data.n_pspace)
+    addr = pspace_data.indices[i]
+    v_full.data[addr] = v_pspace[i]  # addr is now 1-based
+  end
+
+  # Normalize the resulting vector
+  normalize!(v_full)
+
+  return nothing
+end
+
+"""
+    generate_pspace_initial_guess!(context::FCIContext, guess_vectors::Vector{FCIVector},
+                                  n_states::Int)
+
+Generate high-quality initial guess vectors using P-space eigenvectors.
+This replaces the diagonal-based initial guess with P-space enhanced vectors.
+"""
+function generate_pspace_initial_guess!(context::FCIContext, guess_vectors, n_states::Int)
+  pspace = context.pspace_data
+
+  if pspace.n_pspace == 0 || isempty(pspace.eigenvectors)
+    if context.options.print_level >= 2
+      println("P-space not available, using diagonal-based initial guess")
+    end
+    return false  # Fall back to diagonal guess
+  end
+
+  if context.options.print_level >= 2
+    println("Generating P-space enhanced initial guess for $n_states states")
+  end
+
+  # Use P-space eigenvectors as initial guesses
+  n_available = min(n_states, pspace.n_pspace, size(pspace.eigenvectors, 2))
+
+  for i in 1:n_available
+    pspace_eigenvec = pspace.eigenvectors[:, i]  # i-th eigenstate
+    project_pspace_to_fullspace!(guess_vectors[i], pspace_eigenvec, pspace)
+
+    if context.options.print_level >= 3
+      pspace_energy = pspace.eigenvalues[i]
+      println("  Initial guess $i: P-space energy = $pspace_energy")
+    end
+  end
+
+  # If we need more states than P-space provides, fill remaining with diagonal guess
+  if n_available < n_states
+    if context.options.print_level >= 2
+      println("  Using diagonal guess for remaining $(n_states - n_available) states")
+    end
+    return false  # Partial success - caller should handle remaining states
+  end
+
+  return true  # Complete success
+end
diff --git a/src/fci/fci_types.jl b/src/fci/fci_types.jl
new file mode 100644
index 00000000..bfdb2936
--- /dev/null
+++ b/src/fci/fci_types.jl
@@ -0,0 +1,300 @@
+const Address = UInt64          # addressing patterns and vector elements  
+const Scalar = Float64          # scalar values for CI coefficients
+
+const FCIUInt = UInt32
+
+# Utility functions for bit manipulation
+
+"""
+    string_parity_before_pos(pat::OPattern, ipos::Integer) where OPattern -> UInt
+
+Return 0 if number of bits SET in bits [0..ipos) is even, 1 if it is odd.
+"""
+function string_parity_before_pos(pat::OPattern, ipos::Integer)::UInt where OPattern
+  # mask out bits at ipos and above
+  tmp = pat & ((OPattern(1) << ipos) - 1)
+
+  # count bit parity
+  tmp ⊻= (tmp >> 32)  # only last 16 binary digits used
+  tmp ⊻= (tmp >> 16)  # only last 8 binary digits used  
+  tmp ⊻= (tmp >> 8)   # ...
+  tmp ⊻= (tmp >> 4)
+  tmp ⊻= (tmp >> 2)
+  return UInt((tmp ⊻ (tmp >> 1)) & 1)
+end
+
+"""
+    binomial_coefficient(N::Integer, k::Integer) -> UInt64
+
+Calculate binomial coefficient C(N,k) = N! / (k! * (N-k)!)
+"""
+function binomial_coefficient(N::Integer, k::Integer)::UInt64
+  if k > N || k < 0
+    return UInt64(0)
+  end
+
+  result = UInt64(1)
+  denominator = UInt64(1)
+
+  for i in 0:(k - 1)
+    result *= UInt64(N - i)
+    denominator *= UInt64(i + 1)
+  end
+
+  return result ÷ denominator
+end
+
+"""
+    sym_dof(N::Integer, ndim::Integer) -> UInt64
+
+Number of symmetric degrees of freedom for dimension ndim.
+"""
+function sym_dof(N::Integer, ndim::Integer)::UInt64
+  return binomial_coefficient(N, ndim)
+end
+
+"""
+    fmt_pat(pat::OPattern, n_max_orb::Integer) where OPattern -> String
+
+Format orbital pattern as string.
+"""
+function fmt_pat(pat::OPattern, n_max_orb::Integer)::String where OPattern
+  result = ""
+  for i in 0:(n_max_orb - 1)
+    if (pat & (OPattern(1) << i)) != 0
+      result *= "1"
+    else
+      result *= "0"
+    end
+  end
+  return reverse(result)  # Most significant bit first
+end
+
+"""
+    fmt_det(pat_a::OPattern, pat_b::OPattern, n_max_orb::Integer) where OPattern -> String
+
+Format determinant (alpha and beta patterns) as string.
+"""
+function fmt_det(pat_a::OPattern, pat_b::OPattern, n_max_orb::Integer)::String where OPattern
+  return fmt_pat(pat_a, n_max_orb) * "|" * fmt_pat(pat_b, n_max_orb)
+end
+
+using ..ElemCo.AbstractEC: AbstractDeterminant
+
+"""
+    Determinant
+
+Represents a single determinant with alpha and beta orbital occupation patterns.
+Used for selected space determinant storage and manipulation.
+"""
+struct Determinant{OPattern} <: AbstractDeterminant
+  alpha::OPattern    # Alpha electron orbital pattern
+  beta::OPattern     # Beta electron orbital pattern
+end
+
+Determinant{OPattern}() where OPattern = Determinant(OPattern(0), OPattern(0))
+function Determinant{OPattern}(occa::Union{AbstractArray, UnitRange}, occb::Union{AbstractArray, UnitRange}) where OPattern
+  alpha = OPattern(0)
+  beta = OPattern(0)
+  for i in occa
+    alpha |= OPattern(1) << (i - 1)
+  end
+  for i in occb
+    beta |= OPattern(1) << (i - 1)
+  end
+  return Determinant(alpha, beta)
+end
+
+"""
+    OrbSpaces
+
+Holds occupied and virtual orbital indices for alpha and beta spins.
+"""
+struct OrbSpaces{A <: AbstractVector{Int}}
+  occa::A
+  virta::A
+  occb::A
+  virtb::A
+  norb::Int
+end
+
+OrbSpaces() = OrbSpaces(Int[], Int[], Int[], Int[], 0)
+
+"""
+    OrbSpaces(n_orb::Int) -> OrbSpaces
+
+Create OrbSpaces with pre-allocated buffers for occupied and virtual orbitals.
+"""
+function OrbSpaces(n_orb::Int)
+  occa = BufVec(zeros(Int, n_orb))
+  virta = BufVec(zeros(Int, n_orb))
+  occb = BufVec(zeros(Int, n_orb))
+  virtb = BufVec(zeros(Int, n_orb))
+  return OrbSpaces(occa, virta, occb, virtb, n_orb)
+end
+
+"""
+    OrbSpaces(n_orb::Int, buf::AbstractVector{Int}) -> OrbSpaces
+
+Create OrbSpaces using provided buffer for occupied and virtual orbitals.
+Buffer size must be at least n_orb * 4.
+"""
+function OrbSpaces(n_orb::Int, buf::AbstractVector{Int})
+  @assert length(buf) >= n_orb * 4 "Buffer size insufficient for OrbSpaces"
+  occa = BufVec(@view(buf[1:n_orb]))
+  virta = BufVec(@view(buf[n_orb+1:n_orb*2]))
+  occb = BufVec(@view(buf[n_orb*2+1:n_orb*3]))
+  virtb = BufVec(@view(buf[n_orb*3+1:n_orb*4]))
+  return OrbSpaces(occa, virta, occb, virtb, n_orb)
+end
+
+"""
+    PSpaceData
+
+Container for P-space determinants, Hamiltonian matrix, and eigenvectors.
+Contains all data needed for P-space enhanced initial guess generation.
+"""
+mutable struct PSpaceData{OPattern}
+  determinants::Vector{Determinant{OPattern}}     # P-space determinants
+  indices::Vector{Address}              # Indices of P-space dets in full space
+  hamiltonian::Matrix{Scalar}          # P-space Hamiltonian matrix H_ij
+  eigenvalues::Vector{Scalar}          # P-space eigenvalues
+  eigenvectors::Matrix{Scalar}         # P-space eigenvectors (columns)
+  n_pspace::Int                        # Actual P-space size
+  reference_det::Determinant{OPattern}        # HF reference determinant
+
+  function PSpaceData{OPattern}() where OPattern
+    new{OPattern}(
+      Determinant{OPattern}[],
+      Address[],
+      Matrix{Scalar}(undef, 0, 0),
+      Scalar[],
+      Matrix{Scalar}(undef, 0, 0),
+      0,
+      Determinant(OPattern(0), OPattern(0)),
+    )
+  end
+end
+
+"""
+    HEvalData
+
+Precomputed data for evaluating diagonal Hamiltonian and single excitations elements.
+
+1. The jkaa, jkbb, jab, ha, hb arrays store precomputed Coulomb and exchange contributions
+   needed for efficient diagonal Hamiltonian element evaluation.
+
+   - `jkaa[i, j] = 0.5 * [(ii|jj) - (ij|ji)]` for alpha spin
+   - `jkbb[i, j] = 0.5 * [(ii|jj) - (ij|ji)]` for beta spin
+   - `jab[i, j] = (ii|jj)` mixed alpha-beta
+   - `ha[i] = ⟨i|h|i⟩` for alpha spin
+   - `hb[i] = ⟨i|h|i⟩` for beta spin
+2. The h1e2 arrays contain combinations of two-electron integrals that appear
+   frequently in single excitation matrix elements and Fock matrix construction.
+    For example, for alpha-alpha excitations:
+   `h1e2[i, p, q] = v_{pi}^{qi} - v_{pi}^{iq} = (pq|ii) - (pi|iq)`
+
+    These arrays enable efficient computation of single excitation matrix elements via `compute_fock_element`.
+"""
+struct HEvalData
+  # Precomputed data for evaluating diagonal Hamiltonian elements
+  jkaa::Matrix{Scalar}      # JKAA: 0.5[(ii|jj) - (ij|ji)]
+  jkbb::Matrix{Scalar}      # JKBB: 0.5[(ii|jj) - (ij|ji)] for beta
+  jab::Matrix{Scalar}      # JAB: (ii|jj) mixed
+  ha::Vector{Scalar}   # ⟨i|h|i⟩ for alpha
+  hb::Vector{Scalar}   # ⟨i|h|i⟩ for beta
+
+  # Precomputed h1e2 terms for efficient Fock element calculation.
+  h1e2_aa::Array{Scalar, 3}       # RHF and UHF: alpha-alpha
+  h1e2_bb::Array{Scalar, 3}       # UHF: beta-beta (for RHF: reference to h1e2_aa)
+  h1e2_ab::Array{Scalar, 3}       # UHF and RHF: alpha-beta (no exchange)
+  h1e2_ba::Array{Scalar, 3}       # UHF: beta-alpha (no exchange) (for RHF: reference to h1e2_ab)
+
+  is_uhf::Bool
+  n_orb::Int
+  spaces_buf::OrbSpaces           # Buffer for indices for diagonal element calculations
+
+  function HEvalData()
+    mat = zeros(Scalar, 0, 0)
+    ten = zeros(Scalar, 0, 0, 0)
+    new(mat, mat, mat, Scalar[], Scalar[],
+        ten, ten, ten, ten, false, 0, OrbSpaces())
+  end
+  
+  # RHF constructor
+  function HEvalData(jk::Matrix{Scalar}, jab::Matrix{Scalar}, ha::Vector{Scalar}, 
+                     h1e2::Array{Scalar, 3}, h1e2_ab::Array{Scalar, 3})
+    n_orb = size(jk, 1)
+    new(jk, jk, jab, ha, ha,
+        h1e2, h1e2, h1e2_ab, h1e2_ab,
+        false, n_orb, OrbSpaces(n_orb))
+  end
+  
+  # UHF constructor
+  function HEvalData(jkaa::Matrix{Scalar}, jkbb::Matrix{Scalar}, jab::Matrix{Scalar},
+                     ha::Vector{Scalar}, hb::Vector{Scalar},
+                     h1e2_aa::Array{Scalar, 3}, h1e2_bb::Array{Scalar, 3},
+                     h1e2_ab::Array{Scalar, 3}, h1e2_ba::Array{Scalar, 3})
+    n_orb = size(jkaa, 1)
+    new(jkaa, jkbb, jab, ha, hb, 
+        h1e2_aa, h1e2_bb, h1e2_ab, h1e2_ba, 
+        true, n_orb, OrbSpaces(n_orb))
+  end
+end
+
+function HEvalData(int2e, core_h)
+  # RHF case
+  n_orb = size(core_h, 1)
+  
+  # Precompute JK and JAB matrices
+  jk = get_diagonal_pair_antisym_ints(int2e)
+  jab = get_diagonal_pair_ints(int2e)
+  
+  # One-electron integrals
+  ha = diag(core_h)
+
+  # Precompute h1e2 arrays
+  h1e2 = zeros(Scalar, n_orb, n_orb, n_orb)
+  h1e2_ab = zeros(Scalar, n_orb, n_orb, n_orb)
+  for i in 1:n_orb
+    for p in 1:n_orb, q in 1:n_orb
+      h_piqi = int2e[p,i,q,i]
+      h1e2[i,p,q] = h_piqi - int2e[p,i,i,q]
+      h1e2_ab[i,p,q] = h_piqi
+    end
+  end
+  return HEvalData(jk, jab, ha, h1e2, h1e2_ab)
+end
+
+function HEvalData(int2e_aa, int2e_bb, int2e_ab, core_h_a, core_h_b)
+  # UHF case
+  n_orb = size(core_h_a, 1)
+  
+  # Precompute JK and JAB matrices
+  jkaa = get_diagonal_pair_antisym_ints(int2e_aa)
+  jkbb = get_diagonal_pair_antisym_ints(int2e_bb)
+  jab = get_diagonal_pair_ints(int2e_ab)
+  
+  # One-electron integrals
+  ha = diag(core_h_a)
+  hb = diag(core_h_b)
+  
+  # Precompute h1e2 arrays
+  h1e2_aa = zeros(Scalar, n_orb, n_orb, n_orb)
+  h1e2_bb = zeros(Scalar, n_orb, n_orb, n_orb)
+  h1e2_ab = zeros(Scalar, n_orb, n_orb, n_orb)
+  h1e2_ba = zeros(Scalar, n_orb, n_orb, n_orb)
+  for i in 1:n_orb
+    for p in 1:n_orb, q in 1:n_orb
+      # Alpha-alpha
+      h1e2_aa[i,p,q] = int2e_aa[p,i,q,i] - int2e_aa[p,i,i,q]
+      # Beta-beta
+      h1e2_bb[i,p,q] = int2e_bb[p,i,q,i] - int2e_bb[p,i,i,q]
+      # Alpha-beta
+      h1e2_ab[i,p,q] = int2e_ab[p,i,q,i]
+      h1e2_ba[i,p,q] = int2e_ab[i,p,i,q]
+    end
+  end
+  return HEvalData(jkaa, jkbb, jab, ha, hb,
+                   h1e2_aa, h1e2_bb, h1e2_ab, h1e2_ba)
+end
\ No newline at end of file
diff --git a/src/fci/fci_vec.jl b/src/fci/fci_vec.jl
new file mode 100644
index 00000000..8fbba2ce
--- /dev/null
+++ b/src/fci/fci_vec.jl
@@ -0,0 +1,301 @@
+"""
+FCI vector implementation with orbital string addressing.
+"""
+
+"""
+    OrbStringAdrTable{OPattern}
+
+Auxiliary object for addressing orbital occupation patterns for one spin.
+Provides addressing of all patterns with a fixed total number of electrons
+in a given number of orbitals.
+"""
+mutable struct OrbStringAdrTable{OPattern}
+  n_elec::FCIUInt
+  n_orb::FCIUInt
+  adr_count::Address
+  str_table::Vector{OPattern}
+
+  function OrbStringAdrTable{OPattern}() where OPattern
+    new{OPattern}(0, 0, 0, OPattern[])
+  end
+
+  function OrbStringAdrTable{OPattern}(n_elec::Integer, n_orb::Integer) where OPattern
+    table = new{OPattern}(0, 0, 0, OPattern[])
+    init!(table, n_elec, n_orb)
+    return table
+  end
+end
+
+"""
+    init!(table::OrbStringAdrTable{OPattern}, n_elec::Integer, n_orb::Integer) where OPattern
+
+Initialize the orbital string addressing table.
+"""
+function init!(table::OrbStringAdrTable{OPattern}, n_elec::Integer, n_orb::Integer) where OPattern
+  table.n_elec = FCIUInt(n_elec)
+  table.n_orb = FCIUInt(n_orb)
+  table.adr_count = sym_dof(n_orb, n_elec)
+
+  make_string_table!(table)
+end
+
+"""
+    make_string_table!(table::OrbStringAdrTable{OPattern}) where OPattern
+
+Create the string table with all valid orbital patterns.
+"""
+function make_string_table!(table::OrbStringAdrTable{OPattern}) where OPattern
+  sizehint!(table.str_table, table.adr_count)
+  empty!(table.str_table)
+
+  add_strings_to_table_recursive!(table, OPattern(0), Int(table.n_elec), 0)
+  sort!(table.str_table)
+end
+
+"""
+    add_strings_to_table_recursive!(table::OrbStringAdrTable{OPattern}, old_pat::OPattern, 
+                                   n_elec_left::Integer, i_first_orb::Integer) where OPattern
+
+Recursively add patterns with n_elec_left electrons in the remaining orbitals.
+"""
+function add_strings_to_table_recursive!(table::OrbStringAdrTable{OPattern}, old_pat::OPattern,
+                                         n_elec_left::Integer, i_first_orb::Integer) where OPattern
+  if n_elec_left == 0 && i_first_orb <= table.n_orb
+    push!(table.str_table, old_pat)
+    return
+  end
+
+  for i_orb in i_first_orb:(table.n_orb - 1)
+    new_pat = old_pat | (OPattern(1) << i_orb)
+    add_strings_to_table_recursive!(table, new_pat, n_elec_left - 1, i_orb + 1)
+  end
+end
+
+"""
+    (table::OrbStringAdrTable{OPattern})(bit_string::OPattern) where OPattern -> Address
+
+Get 1-based address for a given bit string pattern.
+"""
+function (table::OrbStringAdrTable{OPattern})(bit_string::OPattern)::Address where OPattern
+  idx = searchsortedfirst(table.str_table, bit_string)
+  @assert idx <= length(table.str_table) && table.str_table[idx] == bit_string "Invalid bit string"
+  return Address(idx)  # Return 1-based address
+end
+
+"""
+    make_pattern(table::OrbStringAdrTable{OPattern}, adr::Address) where OPattern -> OPattern
+
+Create orbital pattern from address.
+"""
+@inline function make_pattern(table::OrbStringAdrTable{OPattern}, adr)::OPattern where OPattern
+  @boundscheck checkbounds(table.str_table, adr)
+  return table.str_table[adr]
+end
+
+# Accessor functions
+n_str(table::OrbStringAdrTable{OPattern}) where OPattern = table.adr_count
+n_orb(table::OrbStringAdrTable{OPattern}) where OPattern = table.n_orb
+n_elec(table::OrbStringAdrTable{OPattern}) where OPattern = table.n_elec
+
+"""
+    FCIVector{OPattern}
+
+FCI vector storing coefficients as matrix M[iAdrA, iAdrB] where iAdrA and iAdrB 
+are indices of orbital occupation strings for alpha/beta electrons.
+"""
+mutable struct FCIVector{OPattern}
+  n_elec_a::FCIUInt
+  n_elec_b::FCIUInt
+  n_orb::FCIUInt
+  n_str_a::Address
+  n_str_b::Address
+  adr_a::OrbStringAdrTable{OPattern}
+  adr_b::OrbStringAdrTable{OPattern}
+  is_spin_projected::Bool
+  data::Matrix{Scalar}
+
+  function FCIVector{OPattern}(n_elec::Integer, n_orb::Integer, n_spin::Integer, is_spin_projected::Bool = false) where OPattern
+    n_elec_a = (n_elec + n_spin) ÷ 2
+    n_elec_b = (n_elec - n_spin) ÷ 2
+
+    adr_a = OrbStringAdrTable{OPattern}(n_elec_a, n_orb)
+    adr_b = OrbStringAdrTable{OPattern}(n_elec_b, n_orb)
+
+    n_str_a = n_str(adr_a)
+    n_str_b = n_str(adr_b)
+
+    # Store data in [alpha, beta] order 
+    data = zeros(Scalar, n_str_a, n_str_b)
+
+    new{OPattern}(
+      FCIUInt(n_elec_a),
+      FCIUInt(n_elec_b),
+      FCIUInt(n_orb),
+      n_str_a,
+      n_str_b,
+      adr_a,
+      adr_b,
+      is_spin_projected,
+      data,
+    )
+  end
+end
+
+"""
+    Base.getindex(vec::FCIVector{OPattern}, i_a::Integer, i_b::Integer) where OPattern -> Scalar
+
+Access coefficient vec[i_a, i_b].
+"""
+@inline function Base.getindex(vec::FCIVector{OPattern}, i_a::Integer, i_b::Integer)::Scalar where OPattern
+  @boundscheck checkbounds(vec.data, i_a, i_b)
+  return vec.data[i_a, i_b]
+end
+
+"""
+    Base.setindex!(vec::FCIVector{OPattern}, val::Scalar, i_a::Integer, i_b::Integer) where OPattern
+
+Set coefficient vec[i_a, i_b] = val.
+"""
+@inline function Base.setindex!(vec::FCIVector{OPattern}, val, i_a::Integer, i_b::Integer) where OPattern
+  @boundscheck checkbounds(vec.data, i_a, i_b)
+  vec.data[i_a, i_b] = val
+end
+
+"""
+    n_data(vec::FCIVector{OPattern}) where OPattern -> Int
+
+Total number of data elements.
+"""
+n_data(vec::FCIVector{OPattern}) where OPattern = Int(vec.n_str_a * vec.n_str_b)
+
+"""
+    n_spin(vec::FCIVector{OPattern}) where OPattern -> FCIUInt
+
+Total spin quantum number.
+"""
+n_spin(vec::FCIVector{OPattern}) where OPattern = vec.n_elec_a - vec.n_elec_b
+
+"""
+    clear!(vec::FCIVector{OPattern}) where OPattern
+
+Set all coefficients to zero.
+"""
+function clear!(vec::FCIVector{OPattern}) where OPattern
+  fill!(vec.data, zero(Scalar))
+end
+
+"""
+    Base.copy(vec::FCIVector{OPattern}) where OPattern -> FCIVector{OPattern}
+
+Create a deep copy of an FCIVector, including all data.
+"""
+function Base.copy(vec::FCIVector{OPattern}) where OPattern
+  new_vec = FCIVector{OPattern}(
+    vec.n_elec_a + vec.n_elec_b,
+    vec.n_orb,
+    vec.n_elec_a - vec.n_elec_b,
+    vec.is_spin_projected,
+  )
+  copy!(new_vec.data, vec.data)
+  return new_vec
+end
+
+"""
+    Base.zero(vec::FCIVector{OPattern}) where OPattern -> FCIVector{OPattern}
+
+Create a zero FCIVector with the same dimensions.
+"""
+function Base.zero(vec::FCIVector{OPattern}) where OPattern
+  new_vec = FCIVector{OPattern}(
+    vec.n_elec_a + vec.n_elec_b,
+    vec.n_orb,
+    vec.n_elec_a - vec.n_elec_b,
+    vec.is_spin_projected,
+  )
+  fill!(new_vec.data, zero(Scalar))
+  return new_vec
+end
+
+"""
+    LinearAlgebra.normalize!(vec::FCIVector{OPattern}) where OPattern
+
+Normalize the FCI vector.
+"""
+function LinearAlgebra.normalize!(vec::FCIVector{OPattern}) where OPattern
+  norm_val = norm(vec.data)
+  if norm_val ≈ 0.0
+    throw(ArgumentError("Attempted to normalize a non-normalizable vector"))
+  end
+  # Use broadcasting for efficiency
+  vec.data .*= inv(norm_val)
+end
+
+"""
+    LinearAlgebra.norm(vec::FCIVector{OPattern}) where OPattern -> Scalar
+
+Compute norm of FCI vector using LinearAlgebra.
+"""
+function LinearAlgebra.norm(vec::FCIVector{OPattern})::Scalar where OPattern
+  return norm(vec.data)
+end
+
+"""
+    compatible(a::FCIVector{OPattern}, b::FCIVector{OPattern}) where OPattern -> Bool
+
+Check if two FCI vectors are compatible for operations.
+"""
+@inline function compatible(a::FCIVector{OPattern}, b::FCIVector{OPattern})::Bool where OPattern
+  return (
+    a.n_elec_a == b.n_elec_a &&
+    a.n_elec_b == b.n_elec_b &&
+    a.n_orb == b.n_orb &&
+    a.n_str_a == b.n_str_a &&
+    a.n_str_b == b.n_str_b
+  )
+end
+
+"""
+    LinearAlgebra.dot(a::FCIVector{OPattern}, b::FCIVector{OPattern}) where OPattern -> Scalar
+
+Compute dot product using LinearAlgebra.
+"""
+function LinearAlgebra.dot(a::FCIVector{OPattern}, b::FCIVector{OPattern})::Scalar where OPattern
+  @assert compatible(a, b) "Vectors not compatible"
+  return LinearAlgebra.dot(a.data, b.data)
+end
+
+"""
+    add!(r::FCIVector{OPattern}, x::FCIVector{OPattern}, f::Scalar) where OPattern
+
+Compute r += f * x using LinearAlgebra.
+"""
+function add!(r::FCIVector{OPattern}, x::FCIVector{OPattern}, f) where OPattern
+  @assert compatible(r, x) "Vectors not compatible"
+  axpy!(f, x.data, r.data)
+end
+
+"""
+    orthogonalize_against!(v::FCIVector{OPattern}, u::FCIVector{OPattern}) where OPattern
+
+Remove component of v parallel to u: v = v - (u' * v) * u
+Assumes u is normalized. Modifies v in-place.
+This is the projection operator: (I - u*u^T) * v
+"""
+function orthogonalize_against!(v::FCIVector{OPattern}, u::FCIVector{OPattern}) where OPattern
+  projection = dot(u, v)
+  add!(v, u, -projection)  # v = v + (-projection) * u
+  return nothing
+end
+
+"""
+    orthogonalize_against!(v::Vector{Scalar}, u::Vector{Scalar})
+
+Vector version for P-space operations.
+Remove component of v parallel to u: v = v - (u' * v) * u
+Assumes u is normalized. Modifies v in-place.
+"""
+function orthogonalize_against!(v::Vector{Scalar}, u::Vector{Scalar})
+  projection = LinearAlgebra.dot(u, v)
+  LinearAlgebra.axpy!(-projection, u, v)
+  return nothing
+end
\ No newline at end of file
diff --git a/src/fci/sci_data.jl b/src/fci/sci_data.jl
new file mode 100644
index 00000000..e769898a
--- /dev/null
+++ b/src/fci/sci_data.jl
@@ -0,0 +1,442 @@
+# ===========================================
+# Core Selected CI Data Structures  
+# ===========================================
+
+"""
+    DeterminantLookupIndex{OPattern}
+
+Fast lookup index for finding connected determinants in O(1) time.
+
+Stores three dictionaries:
+- `same_alpha`: Maps alpha OPattern → Vector{Int} of determinant indices sharing that alpha
+- `same_beta`: Maps beta OPattern → Vector{Int} of determinant indices sharing that beta  
+- `singlexc_alpha`: Maps alpha OPattern → Vector{OPattern} of alpha patterns connected by single excitation
+
+This enables efficient lookup of candidates for:
+- Double-beta excitations (via same_alpha)
+- Double-alpha excitations (via same_beta)
+- Mixed alpha-beta excitations (via singlexc_alpha then same_alpha)
+
+Reduces extend_SelectedHamiltonianMatrix from O(N²) to O(N×N_connections) where N_connections << N.
+"""
+struct DeterminantLookupIndex{OPattern}
+  same_alpha::Dict{OPattern, Vector{Int}}
+  same_beta::Dict{OPattern, Vector{Int}}
+  singlexc_alpha::Dict{OPattern, Vector{OPattern}}
+
+  function DeterminantLookupIndex{OPattern}() where OPattern
+    new{OPattern}(Dict{OPattern, Vector{Int}}(),
+        Dict{OPattern, Vector{Int}}(),
+        Dict{OPattern, Vector{OPattern}}())
+  end
+end
+
+function add_det2same_spin(dict::Dict{OPattern, Vector{Int}}, key::OPattern, idet::Int) where OPattern
+  if haskey(dict, key)
+    push!(dict[key], idet)
+  else
+    dict[key] = [idet]
+  end
+end
+
+"""
+    build_lookup_index!(index::DeterminantLookupIndex{OPattern}, determinants::Vector{Determinant{OPattern}}, 
+                       start_idx::Int, end_idx::Int, verbosity::Int) where OPattern
+
+Build same_alpha, same_beta and singleexc_alpha index dictionaries for determinants in range [start_idx:end_idx].
+same_alpha/beta: Appends determinant indices to vectors for each unique alpha/beta pattern.
+singleexc_alpha: Maps alpha patterns to vectors of connected alpha patterns via single excitations.
+"""
+function build_lookup_index!(index::DeterminantLookupIndex{OPattern}, determinants::Vector{Determinant{OPattern}},
+                             start_idx::Int, end_idx::Int, verbosity::Int) where OPattern
+  t1 = time_ns()
+  old_alpha_patterns = collect(keys(index.same_alpha))
+  for i in start_idx:end_idx
+    det = determinants[i]
+    add_det2same_spin(index.same_alpha, det.alpha, i)
+    add_det2same_spin(index.same_beta, det.beta, i)
+  end
+  
+  # Build singlexc_alpha for new alpha patterns only
+  all_alpha_patterns = Set(keys(index.same_alpha))
+  setdiff!(all_alpha_patterns, old_alpha_patterns)
+  new_alpha_patterns = collect(all_alpha_patterns)
+
+  new_connections = VecDict{OPattern, Vector{OPattern}}()
+  # Check each new pattern against old patterns 
+  connected = OPattern[]
+  @inbounds for i in eachindex(new_alpha_patterns)
+    α_new = new_alpha_patterns[i]
+    @simd for j in eachindex(old_alpha_patterns)
+      α_old = old_alpha_patterns[j]
+      # Check if patterns differ by exactly 2 bits (single excitation)
+      if count_ones(α_new ⊻ α_old) == 2
+        push!(connected, α_old)
+      end
+    end
+    new_connections[α_new] = copy(connected)
+    empty!(connected)
+  end
+  
+  # Also add reverse connections (α_old → α_new)
+  for (α_new, connected_list) in new_connections
+    for α_old in connected_list
+      push!(index.singlexc_alpha[α_old], α_new)
+    end
+  end
+  # Check each new pattern against new patterns
+  @inbounds for i in eachindex(new_alpha_patterns)
+    α_i = new_alpha_patterns[i]
+    connected2i = new_connections.values[i]
+    @simd for j in eachindex(new_alpha_patterns)
+      α_j = new_alpha_patterns[j]
+      # Check if patterns differ by exactly 2 bits (single excitation)
+      if count_ones(α_i ⊻ α_j) == 2
+        push!(connected2i, α_j)
+      end
+    end
+  end
+  # Merge new connections into main dict using append! to combine vectors
+  mergewith!(append!, index.singlexc_alpha, new_connections)
+  print_time(verbosity, t1, "build DeterminantLookupIndex", 1)
+end
+
+function Base.issorted(index::DeterminantLookupIndex)::Bool
+  for vec in values(index.same_alpha)
+    if !issorted(vec)
+      return false
+    end
+  end
+  for vec in values(index.same_beta)
+    if !issorted(vec)
+      return false
+    end
+  end
+  return true
+end
+
+"""
+    SelectedCIDeterminants{OPattern}
+
+Container for selected determinants with efficient storage and fast lookup index.
+"""
+struct SelectedCIDeterminants{OPattern}
+  determinants::Vector{Determinant{OPattern}}     # Selected determinants
+  addresses::Vector{Address}           # Corresponding addresses in full CI space
+  lookup_index::DeterminantLookupIndex{OPattern}  # Fast lookup for connected determinants
+  verbosity::Int                        # Verbosity level for logging
+
+  function SelectedCIDeterminants{OPattern}(determinants::Vector{Determinant{OPattern}}, addresses::Vector{Address}, verbosity::Int) where OPattern
+    @assert length(determinants) == length(addresses) "Determinants and addresses must have same length"
+    lookup_index = DeterminantLookupIndex{OPattern}()
+    build_lookup_index!(lookup_index, determinants, 1, length(determinants), verbosity)
+    new{OPattern}(determinants, addresses, lookup_index, verbosity)
+  end
+end
+
+"""
+    n_selected(selci::SelectedCIDeterminants) -> Int
+
+Get number of selected determinants.
+"""
+n_selected(selci::SelectedCIDeterminants) = length(selci.determinants)
+
+"""
+    extend!(dets::SelectedCIDeterminants, new_dets::Vector{Determinant}, new_addresses::Vector{Address})
+
+Extend SelectedCIDeterminants with new determinants and addresses.
+Incrementally updates the lookup index for efficient connected determinant queries.
+"""
+function extend!(dets::SelectedCIDeterminants, new_dets, new_addresses::Vector{Address})
+  @assert length(new_dets) == length(new_addresses) "New determinants and addresses must have same length"
+  
+  ndet_old = length(dets.determinants)
+  append!(dets.determinants, new_dets)
+  append!(dets.addresses, new_addresses)
+  
+  # Incrementally update lookup index for new determinants only
+  ndet_new = length(dets.determinants)
+  build_lookup_index!(dets.lookup_index, dets.determinants, ndet_old+1, ndet_new, dets.verbosity)
+end
+
+const SelectedHamiltonianRow = VecDict{Int, Scalar}
+
+struct SelectedHamiltonianMatrix
+  rows::Vector{SelectedHamiltonianRow}  # Rows of the Hamiltonian matrix
+  hermitian::Bool                       # Whether the matrix is Hermitian (we still store full matrix)
+  function SelectedHamiltonianMatrix(hermitian::Bool=true)
+    new([], hermitian)
+  end
+end
+
+function Base.push!(sel_ham::SelectedHamiltonianMatrix, row::SelectedHamiltonianRow)
+  push!(sel_ham.rows, row)
+end
+
+"""
+    get_connections(index::DeterminantLookupIndex, determinants::Vector{Determinant}, 
+                    start_idx::Int, end_idx::Int) -> Vector{Vector{Int}}
+
+Get connected determinants for each determinant in range [start_idx:end_idx]
+"""
+function get_connections(index::DeterminantLookupIndex, determinants, 
+                         start_idx::Int, end_idx::Int)
+  connections = Vector{Int}[]
+  connected_dets = Vector{Int}(undef, length(determinants))
+  @inbounds for i in start_idx:end_idx
+    det_i = determinants[i]
+    α_i = det_i.alpha
+    β_i = det_i.beta
+    nexc = 0
+    # alpha excitations (same beta)
+    candidates = index.same_beta[β_i]
+    last_index = searchsortedfirst(candidates, i) - 1 # Only consider j < i to avoid double counting
+    @simd for j_indx in 1:last_index
+      j = candidates[j_indx]
+      det_j = determinants[j]
+      if count_ones(α_i ⊻ det_j.alpha) <= 4
+        nexc += 1
+        connected_dets[nexc] = j
+      end
+    end
+    # beta excitations (same alpha)
+    candidates = index.same_alpha[α_i]
+    last_index = searchsortedfirst(candidates, i) - 1 # Only consider j < i to avoid double counting
+    @simd for j_indx in 1:last_index
+      j = candidates[j_indx]
+      det_j = determinants[j]
+      if count_ones(β_i ⊻ det_j.beta) <= 4  # single or double beta excitation
+        nexc += 1
+        connected_dets[nexc] = j
+      end
+    end
+    # alpha-beta mixed excitations
+    for α_excited in index.singlexc_alpha[α_i]
+      candidates = index.same_alpha[α_excited]
+      last_index = searchsortedfirst(candidates, i) - 1 # Only consider j < i to avoid double counting
+      @simd for j_indx in 1:last_index
+        j = candidates[j_indx]
+        det_j = determinants[j]
+        if count_ones(β_i ⊻ det_j.beta) == 2
+          nexc += 1
+          connected_dets[nexc] = j
+        end
+      end
+    end
+    push!(connections, connected_dets[1:nexc])
+  end
+  return connections
+end
+
+
+"""
+    resize!(sel_ham::SelectedHamiltonianMatrix, dets::SelectedCIDeterminants, connections::Vector{Vector{Int}}, cursize)
+
+Resize the SelectedHamiltonianMatrix to preallocate space for new elements.
+"""
+function Base.resize!(sel_ham::SelectedHamiltonianMatrix, dets::SelectedCIDeterminants, 
+                      connections::Vector{Vector{Int}}, cursize)
+  ndet_old = length(sel_ham.rows)
+  ndet = n_selected(dets)
+  index = dets.lookup_index
+  # Calculate new sizes
+  if isnothing(cursize)
+    newsize = ones(Int, ndet) # At least diagonal element
+    for (i, row) in enumerate(sel_ham.rows)
+      newsize[i] = length(row)
+    end
+  else
+    newsize = copy(cursize)
+  end
+  # connected determinants
+  @inbounds for i in (ndet_old+1):ndet
+    inew = i - ndet_old
+    connected_dets = connections[inew]
+    @simd for j in connected_dets
+      newsize[j] += 1
+    end
+    newsize[i] += length(connected_dets)
+  end
+
+  # New rows for new determinants
+  for i in (ndet_old+1):ndet
+    push!(sel_ham.rows, SelectedHamiltonianRow())
+  end
+  # Resize rows
+  for (i, row) in enumerate(sel_ham.rows)
+    resize!(row, newsize[i])
+  end
+  return newsize
+end
+
+"""
+    extend!(sel_ham::SelectedHamiltonianMatrix, dets::SelectedCIDeterminants, context)
+
+Extend the SelectedHamiltonianMatrix to include new determinants.
+Uses fast lookup index to find connected determinants in O(N×N_connections) instead of O(N²).
+"""
+function extend!(sel_ham::SelectedHamiltonianMatrix, dets::SelectedCIDeterminants, 
+                 context::Union{FCIContext, CIPHIContext})
+  t0 = time_ns()
+  ndet_old = length(sel_ham.rows)
+  ndet = n_selected(dets)
+  ThrNeglect = context.options.thr_negligible
+  index = dets.lookup_index
+  @assert issorted(index) "DeterminantLookupIndex is not sorted. Skipping lower-triangle will not work correctly."
+  # Get connected determinants for new determinants only
+  connections = get_connections(index, dets.determinants, ndet_old + 1, ndet)
+  t0 = print_time(context.options.print_level, t0, "generate connections", 1)
+  # Current size of sel_ham, including the diagonal elements for new determinants
+  cursize = ones(Int, ndet) 
+  for (i, row) in enumerate(sel_ham.rows)
+    cursize[i] = length(row)
+  end
+  resize!(sel_ham, dets, connections, cursize)
+  t0 = print_time(context.options.print_level, t0, "resize Hamiltonian matrix", 1)
+
+  n_orb = context.n_orb
+  occa = zeros(Int, n_orb)
+  occb = zeros(Int, n_orb)
+
+  # Add new entries to existing rows
+  # Find connected determinants using connections list
+  @inbounds for i in (ndet_old+1):ndet
+    det_i = dets.determinants[i]
+    inew = i - ndet_old
+    occupied_orbitals!(occa, det_i.alpha, n_orb)
+    occupied_orbitals!(occb, det_i.beta, n_orb)
+    new_row = sel_ham.rows[i]
+    cursize_i = 1
+    # Diagonal element
+    setat!(new_row, cursize_i, i, diagonal_matrix_element(occa, occb, context))
+
+    @simd for j in connections[inew]
+      det_j = dets.determinants[j]
+      h_ji = compute_matrix_element_direct(det_i, det_j, context, occa, occb)
+      if sel_ham.hermitian
+        h_ij = h_ji
+      else
+        h_ij = compute_matrix_element_direct(det_j, det_i, context)
+      end
+      if abs(h_ij) > ThrNeglect
+        cursize_i += 1
+        setat!(new_row, cursize_i, j, h_ij)
+      end
+      if abs(h_ji) > ThrNeglect
+        cursize[j] += 1
+        setat!(sel_ham.rows[j], cursize[j], i, h_ji)
+      end
+    end
+    cursize[i] = cursize_i
+  end
+  for (i, row) in enumerate(sel_ham.rows)
+    resize!(row, cursize[i])
+  end
+  print_time(context.options.print_level, t0, "extend Hamiltonian matrix", 1)
+end
+
+"""
+    get_diagonal_element(sel_ham::SelectedHamiltonianMatrix, idet::Int) -> Scalar
+
+Get diagonal Hamiltonian element for selected determinant index.
+"""
+function get_diagonal_element(sel_ham::SelectedHamiltonianMatrix, idet::Int)
+  @assert_devel idet <= length(sel_ham.rows) "Invalid determinant index"
+  return getvalueat(sel_ham.rows[idet], 1)
+end
+
+"""
+    SelectedCIContext
+
+Context for Selected CI calculations using direct H*c operations.
+"""
+struct SelectedCIContext{OPattern, ContextType <:Union{FCIContext{OPattern}, CIPHIContext{OPattern}}}
+  base_context::ContextType                   # Context for integrals and (optionally) addressing
+  selected_dets::SelectedCIDeterminants{OPattern}       # Selected determinants and addresses
+  hamiltonian::SelectedHamiltonianMatrix      # Hamiltonian matrix for selected determinants
+  old_ndet::Base.RefValue{Int}                # Number of determinants in previous iteration
+
+  # Constructor for FCIContext (uses full addressing)
+  function SelectedCIContext(base_context::FCIContext{OPattern}, determinants::Vector{Determinant{OPattern}}, 
+                             hamiltonian::SelectedHamiltonianMatrix) where OPattern
+    # Convert determinants to addresses using full addressing
+    addresses = [address_from_determinant(base_context, det) for det in determinants]
+    selected_dets = SelectedCIDeterminants{OPattern}(determinants, addresses, base_context.options.print_level)
+    extend!(hamiltonian, selected_dets, base_context)
+    new{OPattern, FCIContext{OPattern}}(base_context, selected_dets, hamiltonian, Ref(0))
+  end
+
+  # Constructor for CIPHIContext (on-demand addressing)
+  function SelectedCIContext(base_context::CIPHIContext{OPattern}, determinants::Vector{Determinant{OPattern}}, 
+                             hamiltonian::SelectedHamiltonianMatrix) where OPattern
+    # For CIPHI, we use on-demand addressing: addresses are just indices (1, 2, 3, ...)
+    addresses = Address.(1:length(determinants))
+    selected_dets = SelectedCIDeterminants{OPattern}(determinants, addresses, base_context.options.print_level)
+    extend!(hamiltonian, selected_dets, base_context)
+    new{OPattern, CIPHIContext{OPattern}}(base_context, selected_dets, hamiltonian, Ref(0))
+  end
+end
+
+"""
+    n_selected(selci::SelectedCIContext) -> Int
+
+Get number of selected determinants.
+"""
+n_selected(selci::SelectedCIContext) = length(selci.selected_dets.determinants)
+
+"""
+    n_old_dets(selci::SelectedCIContext) -> Int
+
+Get the number of determinants in the previous iteration.
+"""
+n_old_dets(selci::SelectedCIContext) = selci.old_ndet[]
+
+"""
+    set_n_old_dets!(selci::SelectedCIContext, n::Int)
+
+Set the number of determinants in the previous iteration.
+"""
+function set_n_old_dets!(selci::SelectedCIContext, n::Int)
+  selci.old_ndet[] = n
+end
+
+"""
+    determinants(selected_ctx::SelectedCIContext) -> Vector{Determinant}
+
+Get selected determinants.
+"""
+determinants(selected_ctx::SelectedCIContext) = selected_ctx.selected_dets.determinants
+
+"""
+    is_hermitian(ctx::SelectedCIContext) -> Bool
+
+Get whether the Hamiltonian is Hermitian.
+"""
+is_hermitian(ctx::SelectedCIContext) = is_hermitian(ctx.base_context)
+
+"""
+    extend!(selected_ctx::SelectedCIContext, new_dets::Vector{Determinant})
+
+Extend the SelectedCIContext with new determinants.
+"""
+function extend!(selected_ctx::SelectedCIContext, new_dets)
+  if selected_ctx.base_context isa FCIContext
+    new_addresses = [address_from_determinant(selected_ctx.base_context, det) for det in new_dets]
+  else
+    # For CIPHIContext, addresses are just indices
+    start_index = Address(n_selected(selected_ctx)) + 1
+    new_addresses = collect(start_index:(start_index + length(new_dets) - 1))
+  end
+  old_ndets = n_selected(selected_ctx)
+  extend!(selected_ctx.selected_dets, new_dets, new_addresses)
+  extend!(selected_ctx.hamiltonian, selected_ctx.selected_dets, selected_ctx.base_context)
+  selected_ctx.old_ndet[] = old_ndets
+end
+
+"""
+    get_diagonal_element(selected_ctx::SelectedCIContext, idet::Int) -> Scalar
+
+Get diagonal Hamiltonian element for selected determinant index.
+"""
+get_diagonal_element(selected_ctx::SelectedCIContext, idet::Int) =
+  get_diagonal_element(selected_ctx.hamiltonian, idet)
\ No newline at end of file
diff --git a/src/fci/sci_excitations.jl b/src/fci/sci_excitations.jl
new file mode 100644
index 00000000..d3927258
--- /dev/null
+++ b/src/fci/sci_excitations.jl
@@ -0,0 +1,201 @@
+# ===========================================
+# Orbital Excitation Analysis
+# ===========================================
+
+"""
+    find_excitation_orbitals(pattern_i::OPattern, pattern_j::OPattern) where OPattern -> (Int, Int)
+
+Find the two orbitals involved in a single excitation i -> a.
+"""
+function find_excitation_orbitals(pattern_i::OPattern, pattern_j::OPattern)::Tuple{Int, Int} where OPattern
+  diff = pattern_i ⊻ pattern_j
+  occ = pattern_i & diff
+  virt = pattern_j & diff
+ 
+  orb_a = trailing_zeros(virt) + 1  # Orbital being created
+  orb_i = trailing_zeros(occ) + 1  # Orbital being destroyed
+
+  return (orb_i, orb_a)
+end
+
+"""
+    find_double_excitation_orbitals(pattern_i::OPattern, pattern_j::OPattern) where OPattern -> (Int, Int, Int, Int)
+
+Find the four orbitals involved in a double excitation ij -> ab.
+"""
+function find_double_excitation_orbitals(pattern_i::OPattern, pattern_j::OPattern) where OPattern
+  diff = pattern_i ⊻ pattern_j
+  occ = pattern_i & diff
+  virt = pattern_j & diff
+ 
+  orb_a = trailing_zeros(virt)  # Orbital being created
+  virt ⊻= (OPattern(1) << orb_a)
+  orb_b = trailing_zeros(virt)  # Second orbital being created
+  orb_i = trailing_zeros(occ)  # Orbital being destroyed
+  occ ⊻= (OPattern(1) << orb_i)
+  orb_j = trailing_zeros(occ)  # Second orbital being destroyed
+  return (orb_i+1, orb_j+1, orb_a+1, orb_b+1)
+end
+
+"""
+    calculate_excitation_phase(pattern::OPattern, orb_i::Int, orb_a::Int) where OPattern -> Int
+
+Calculate phase factor for single excitation i -> a.
+"""
+function calculate_excitation_phase(pattern::OPattern, orb_i::Int, orb_a::Int)::Int where OPattern
+  # Count electrons between orb_i and orb_a
+  min_orb = min(orb_i, orb_a)
+  max_orb = max(orb_i, orb_a) - 1
+  # pattern between min_orb and max_orb (exclusive)
+  sub_pattern = pattern & ((OPattern(1) << max_orb) - 1) & ~( (OPattern(1) << min_orb) - 1)
+  # Count number of electrons in sub_pattern
+  n_electrons = count_ones(sub_pattern)
+  # Phase is (-1)^n_electrons
+  return (n_electrons % 2 == 0) ? 1 : -1
+end
+
+"""
+    calculate_double_excitation_phase(pattern::OPattern, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) where OPattern -> Int
+
+Calculate phase factor for double excitation ij -> ab.
+
+The phase is calculated by decomposing into two successive single excitations:
+  1. First excitation:  i -> a, with phase φ₁
+  2. Second excitation: j -> b in modified determinant, with phase φ₂
+  Total phase = φ₁ × φ₂
+  
+This approach correctly handles the fermionic anticommutation relations.
+"""
+function calculate_double_excitation_phase(pattern::OPattern, orb_i::Int, orb_j::Int,
+                                           orb_a::Int, orb_b::Int)::Int where OPattern
+  # First excitation: i -> a
+  phase1 = calculate_excitation_phase(pattern, orb_i, orb_a)
+  
+  # Create intermediate determinant: remove electron from orb_i, add to orb_a
+  intermediate = pattern
+  intermediate &= ~(OPattern(1) << (orb_i - 1))  # Remove electron from i
+  intermediate |= (OPattern(1) << (orb_a - 1))   # Add electron to a
+
+  # Second excitation: j -> b in the intermediate determinant
+  phase2 = calculate_excitation_phase(intermediate, orb_j, orb_b)
+  
+  # Total phase is the product
+  return phase1 * phase2
+end
+
+"""
+    single_alpha_excitation_phase(det::Determinant, orb_i::Int, orb_a::Int) -> (Determinant{OPattern}, Int)
+
+Create determinant and calculate phase factor for single alpha excitation i -> a.
+"""
+function single_alpha_excitation_phase(det::Determinant, orb_i::Int, orb_a::Int)
+  new_det = single_excitation_alpha(det, orb_i, orb_a)
+  return new_det, calculate_excitation_phase(det.alpha, orb_i, orb_a)
+end
+"""
+    single_beta_excitation_phase(det::Determinant, orb_i::Int, orb_a::Int) -> (Determinant{OPattern}, Int)
+
+Create determinant and calculate phase factor for single beta excitation i -> a.
+"""
+function single_beta_excitation_phase(det::Determinant, orb_i::Int, orb_a::Int)
+  new_det = single_excitation_beta(det, orb_i, orb_a)
+  return new_det, calculate_excitation_phase(det.beta, orb_i, orb_a)
+end
+
+"""
+    double_alpha_excitation_phase(det::Determinant, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) -> (Determinant, Int)
+
+Create determinant and calculate phase factor for double alpha excitation ij -> ab.
+"""
+function double_alpha_excitation_phase(det::Determinant, orb_i::Int, orb_j::Int,
+                                       orb_a::Int, orb_b::Int)
+  new_det = double_excitation_alpha(det, orb_i, orb_j, orb_a, orb_b)
+  return new_det, calculate_double_excitation_phase(det.alpha, orb_i, orb_j, orb_a, orb_b) 
+end
+"""
+    double_beta_excitation_phase(det::Determinant, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) -> (Determinant, Int)
+
+Create determinant and calculate phase factor for double beta excitation ij -> ab.
+"""
+function double_beta_excitation_phase(det::Determinant, orb_i::Int, orb_j::Int,
+                                      orb_a::Int, orb_b::Int)
+  new_det = double_excitation_beta(det, orb_i, orb_j, orb_a, orb_b)
+  return new_det, calculate_double_excitation_phase(det.beta, orb_i, orb_j, orb_a, orb_b)
+end
+
+"""
+    double_alpha_beta_excitation_phase(det::Determinant, orb_i_alpha::Int, orb_i_beta::Int,
+                                       orb_a_alpha::Int, orb_a_beta::Int) -> (Determinant, Int)
+
+Calculate phase factor for double alpha-beta excitation iα jβ -> aα bβ.
+"""
+function double_alpha_beta_excitation_phase(det::Determinant, orb_i_alpha::Int, orb_i_beta::Int,
+                                               orb_a_alpha::Int, orb_a_beta::Int)
+  new_det = double_excitation_mixed(det, orb_i_alpha, orb_i_beta, orb_a_alpha, orb_a_beta)
+  phase_alpha = calculate_excitation_phase(det.alpha, orb_i_alpha, orb_a_alpha)
+  phase_beta = calculate_excitation_phase(det.beta, orb_i_beta, orb_a_beta)
+  return new_det, phase_alpha * phase_beta
+end
+
+"""
+    single_excitation_alpha(det::Determinant{OPattern}, i::Int, a::Int) where OPattern -> Determinant{OPattern}
+
+Create determinant with alpha electron moved from orbital i to orbital a.
+"""
+function single_excitation_alpha(det::Determinant{OPattern}, i::Int, a::Int)::Determinant{OPattern} where OPattern
+  # Remove electron from orbital i, add to orbital a
+  new_alpha = det.alpha & ~(OPattern(1) << (i-1))  # Remove i
+  new_alpha |= (OPattern(1) << (a-1))              # Add a
+  return Determinant(new_alpha, det.beta)
+end
+
+"""
+    single_excitation_beta(det::Determinant{OPattern}, i::Int, a::Int) where OPattern -> Determinant{OPattern}
+
+Create determinant with beta electron moved from orbital i to orbital a.
+"""
+function single_excitation_beta(det::Determinant{OPattern}, i::Int, a::Int)::Determinant{OPattern} where OPattern
+  new_beta = det.beta & ~(OPattern(1) << (i-1))
+  new_beta |= (OPattern(1) << (a-1))
+  return Determinant(det.alpha, new_beta)
+end
+
+"""
+    double_excitation_alpha(det::Determinant{OPattern}, i::Int, j::Int, a::Int, b::Int) where OPattern -> Determinant{OPattern}
+
+Create determinant with alpha electrons moved from orbitals i,j to orbitals a,b.
+"""
+function double_excitation_alpha(det::Determinant{OPattern}, i::Int, j::Int, a::Int, b::Int)::Determinant{OPattern} where OPattern
+  new_alpha = det.alpha & ~(OPattern(1) << (i-1))  # Remove i
+  new_alpha &= ~(OPattern(1) << (j-1))              # Remove j
+  new_alpha |= (OPattern(1) << (a-1))               # Add a
+  new_alpha |= (OPattern(1) << (b-1))               # Add b
+  return Determinant(new_alpha, det.beta)
+end
+
+"""
+    double_excitation_beta(det::Determinant{OPattern}, i::Int, j::Int, a::Int, b::Int) where OPattern -> Determinant{OPattern}
+
+Create determinant with beta electrons moved from orbitals i,j to orbitals a,b.
+"""
+function double_excitation_beta(det::Determinant{OPattern}, i::Int, j::Int, a::Int, b::Int)::Determinant{OPattern} where OPattern
+  new_beta = det.beta & ~(OPattern(1) << (i-1))
+  new_beta &= ~(OPattern(1) << (j-1))
+  new_beta |= (OPattern(1) << (a-1))
+  new_beta |= (OPattern(1) << (b-1))
+  return Determinant(det.alpha, new_beta)
+end
+
+"""
+    double_excitation_mixed(det::Determinant, i_alpha::Int, i_beta::Int, a_alpha::Int, a_beta::Int) -> Determinant
+
+Create determinant with one alpha excitation i_alpha->a_alpha and one beta excitation i_beta->a_beta.
+"""
+function double_excitation_mixed(det::Determinant{OPattern}, i_alpha::Int, i_beta::Int, 
+                                 a_alpha::Int, a_beta::Int)::Determinant{OPattern} where OPattern
+  new_alpha = det.alpha & ~(OPattern(1) << (i_alpha-1))
+  new_alpha |= (OPattern(1) << (a_alpha-1))
+  new_beta = det.beta & ~(OPattern(1) << (i_beta-1))
+  new_beta |= (OPattern(1) << (a_beta-1))
+  return Determinant(new_alpha, new_beta)
+end
\ No newline at end of file
diff --git a/src/fci/sci_fock.jl b/src/fci/sci_fock.jl
new file mode 100644
index 00000000..f97093e3
--- /dev/null
+++ b/src/fci/sci_fock.jl
@@ -0,0 +1,87 @@
+"""
+    FockDiagonal
+
+Holds diagonal of the Fock matrix for alpha and beta spins.
+"""
+struct FockDiagonal
+  """ alpha f_p^p vector """
+  alpha::Vector{Float64}
+  """ beta f_P^P vector """
+  beta::Vector{Float64}
+end
+
+function FockDiagonal(n_orb::Int)
+  alpha = zeros(Float64, n_orb)
+  beta = zeros(Float64, n_orb)
+  return FockDiagonal(alpha, beta)
+end
+
+"""
+    calc_fock_diagonal4det!(fock::FockDiagonal, ctx::Union{FCIContext, CIPHIContext}, occa, occb)
+
+Compute diagonal of the Fock matrix for a given determinant defined by occupied orbitals `occa` and `occb`.
+
+`fock` is modified in-place and returned.
+"""
+function calc_fock_diagonal4det!(fock::FockDiagonal, ctx::Union{FCIContext, CIPHIContext}, occa, occb)
+  for m in eachindex(fock.alpha)
+    fock.alpha[m] = compute_fock_element(ctx.int1a, ctx.heval_data.h1e2_aa, ctx.heval_data.h1e2_ab, occa, occb, m, m)
+    fock.beta[m] = compute_fock_element(ctx.int1b, ctx.heval_data.h1e2_bb, ctx.heval_data.h1e2_ba, occb, occa, m, m)
+  end
+  return fock
+end
+
+"""
+    sum_h1e2(h1e2, occ::AbstractVector, a, i) -> Float64
+
+Compute Σ_j h1e2[j, a, i] over occupied orbitals j.
+"""
+@pib function sum_h1e2(h1e2, occ::AbstractVector, a, i)
+  total = 0.0
+  @inbounds @simd for j in occ
+    total += h1e2[j, a, i]
+  end
+  return total
+end
+
+"""
+    compute_fock_element(int1, h1e2_same, h1e2_opp, occ_same::AbstractVector, occ_opp::AbstractVector,
+                        a::Int, i::Int) -> Float64
+
+Compute Fock matrix element f_ai
+f_ai = h_ai + Σ_j (v_aijj - v_ajji)_SS + Σ_j (v_aijj)_OS
+where SS = same spin, OS = opposite spin. 
+"""
+@pib function compute_fock_element(int1, h1e2_same, h1e2_opp, occ_same::AbstractVector, occ_opp::AbstractVector,
+                              a::Int, i::Int)::Float64
+  # f_ai = h1_ai + Σ_j_same h1e2_same[j,a,i] + Σ_j_opp h1e2_ab[j,a,i]
+  return int1[a, i] + sum_h1e2(h1e2_same, occ_same, a, i) + sum_h1e2(h1e2_opp, occ_opp, a, i)
+end
+
+"""
+    sum_h1e2(h1e2, str::OPattern, a, i) where OPattern -> Float64
+
+Compute Σ_j h1e2[j, a, i] over occupied orbitals j.
+"""
+@pib function sum_h1e2(h1e2, str::OPattern, a, i) where OPattern
+  total = 0.0
+  @inbounds @simd for k in axes(h1e2, 1)
+    if (str >>> (k-1)) & one(str) != zero(str)
+      total += h1e2[k, a, i]
+    end
+  end
+  return total
+end
+"""
+    compute_fock_element(int1, h1e2_same, h1e2_opp, str_same::OPattern, str_opp::OPattern,
+                        a::Int, i::Int) where OPattern -> Float64
+
+Compute Fock matrix element f_ai
+f_ai = h_ai + Σ_j (v_aijj - v_ajji)_SS + Σ_j (v_aijj)_OS
+where SS = same spin, OS = opposite spin. 
+"""
+@pib function compute_fock_element(int1, h1e2_same, h1e2_opp, str_same::OPattern, str_opp::OPattern,
+                              a::Int, i::Int)::Float64 where OPattern
+  # f_ai = h1_ai + Σ_j_same h1e2_same[j,a,i] + Σ_j_opp h1e2_ab[j,a,i]
+  return int1[a, i] + sum_h1e2(h1e2_same, str_same, a, i) + sum_h1e2(h1e2_opp, str_opp, a, i)
+end
\ No newline at end of file
diff --git a/src/fci/sci_hb_selection.jl b/src/fci/sci_hb_selection.jl
new file mode 100644
index 00000000..4a0065fc
--- /dev/null
+++ b/src/fci/sci_hb_selection.jl
@@ -0,0 +1,371 @@
+# ===========================================
+# Heat-Bath Selection 
+# ===========================================
+
+"""
+    heatbath_selection(selected_ctx::SelectedCIContext,
+                       variational_coeffs::AbstractVector{Scalar},
+                       options::CIPHIOptions,
+                       E_current::Float64,
+                       setup_data::CIPHISetupData,
+                       detorder::Union{Nothing, Vector{Int}}=nothing, store_dets::Bool=true) 
+                       -> (VecDict{Determinant, Scalar}, (Float64, Float64))
+
+Select determinants using Heat-Bath preselection + perturbative selection.
+Uses efficient excitation generation with threshold-based filtering.
+Works with both FCIContext and CIPHIContext.
+
+Returns selected determinants together with the weights and PT2 energy correction.
+If `store_dets` is false, only the PT2 energy is returned (with empty determinant list).
+"""
+function heatbath_selection(selected_ctx::SelectedCIContext,
+                            variational_coeffs::AbstractVector{Scalar},
+                            options::CIPHIOptions,
+                            E_current::Float64,
+                            setup_data::CIPHISetupData,
+                            coeffs_dg::Union{Nothing, AbstractVector{Scalar}}=nothing,
+                            detorder::Union{Nothing, Vector{Int}}=nothing, store_dets::Bool=true;
+                            pt2_correct::Bool=false)
+  t0 = time_ns()
+  shift = options.pt2_shift
+  variational_dets = determinants(selected_ctx)
+  ctx = selected_ctx.base_context
+  ThrNeglect = options.thr_negligible
+  # Get HB candidates determinants from variational space together with the H*c values
+  DetType = eltype(variational_dets)
+  candidates = Dict{DetType, ExcVals}()
+  newcandidates = VecDict{DetType, ExcVals}()  # Temporary storage for new candidates
+  if pt2_correct
+    # for the correct PT2 it's important to add the variational determinants to the candidates space
+    # otherwise the neglected pt estimation might include contributions from variational determinants
+    for det in variational_dets
+      candidates[det] = ExcVals(0.0, 0.0)  # Initialize with zero coefficient
+    end
+  end
+  fockd_buf = FockDiagonal(ctx.n_orb) # Reusable Fock diagonal buffer
+  spaces_buf = OrbSpaces(ctx.n_orb)  # Reusable orbital spaces buffer
+  pt_negl = 0.0
+  # Use efficient threshold-based excitation generation
+  eps_h = options.epsilon_h > -0.1 ? options.epsilon_h : options.epsilon/10.0
+  eps_c = options.epsilon_c > -0.1 ? options.epsilon_c : options.epsilon_h
+  # first we run through new determinants
+  # for the old determinants we only update those that were already added by the new ones.
+  # this avoids adding the same determinants over and over again that will be neglected anyway by PT2
+  # this has a very small effect on the final energy (coming only from the change of the correlation energy
+  # in the denominator in PT2 step), but speeds up the selection significantly in later iterations.
+  n_olddet = n_old_dets(selected_ctx)
+  det_indices = Iterators.flatten(((n_olddet+1):length(variational_dets), 1:n_olddet))
+  for idx in det_indices
+    if isnothing(detorder)
+      # use natural order
+      i = idx
+    else
+      # use provided order
+      i = detorder[idx]
+    end
+    det = variational_dets[i]
+    c_I = variational_coeffs[i]
+    if abs(c_I) < ThrNeglect
+      continue  # Skip negligible coefficients
+    end
+    if isnothing(coeffs_dg)
+      c_I_dg = nothing
+    else
+      c_I_dg = coeffs_dg[i]
+    end
+    eps = eps_h / abs(c_I)
+    ecorr = E_current - get_diagonal_element(selected_ctx, i)
+    if i <= n_olddet
+      eps_c = Inf  # Skip adding new contributions for old determinants
+    end
+    pt_negl += generate_excitations!(candidates, newcandidates, det, c_I, c_I_dg, ecorr, ctx, setup_data,
+                          spaces_buf, fockd_buf, eps, eps_c, shift)
+    mergewith!(+, candidates, newcandidates)
+  end
+  newcandidates = nothing  # Free memory
+  # Remove determinants already in variational space
+  setdiff4dict!(candidates, variational_dets)
+  if options.verbose
+    println("  Generated $(length(candidates)) candidate determinants")
+  end
+  t0 = print_time(options.print_level, t0, "candidate determinants", 1)
+
+  # Select determinants above threshold or until target reached
+  new_dets = VecDict{DetType, Scalar}()
+  pt2_correction = 0.0
+  t2sq = 0.0
+  # use square of epsilon_p to match probability definition (T_2^2)
+  eps_p = options.epsilon_p > -0.1 ? options.epsilon_p : options.epsilon
+  epsilon = eps_p^2
+  for (det_J, ev) in candidates
+    c_J = ev.coef
+    hval_J = ev.hval
+    # Selection probability: |Σ c_I H_IJ|² / ΔE²
+    c_J² = abs2(c_J)
+    pt2_correction += c_J * hval_J  # Perturbative energy contribution
+    t2sq += c_J²
+    if store_dets && c_J² >= epsilon
+      new_dets[det_J] = c_J²
+    end
+  end
+  t0 = print_time(options.print_level, t0, "perturbative selection", 1)
+  # Apply renormalization if requested
+  if options.renorm_pt2
+    renorm_factor = 1.0 / (1.0 + t2sq)
+    pt2_correction *= renorm_factor
+    if options.verbose
+      println("  Renormalized PT2 correction by factor $renorm_factor")
+    end
+  end
+  if options.verbose
+    println("  |T₂|²(PT2) = $t2sq")
+  end
+  pt2_correction += pt_negl
+  return new_dets, (pt2_correction, pt_negl)
+end
+
+"""
+    modify_excitation!(excitations::Dict{Determinant, ExcVals},
+                       det::Determinant, vals::ExcVals) -> Float64
+
+Modify existing excitation entry in the excitations dictionary by adding new ExcVals.
+If the determinant is not present, returns the energy contribution from the new ExcVals.
+"""
+function modify_excitation!(excitations::Dict{Determinant{OPattern}, ExcVals},
+                 det::Determinant{OPattern}, vals::ExcVals) where OPattern
+  v1 = get(excitations, det, nothing)
+  en = 0.0
+  if !isnothing(v1)
+    @inbounds excitations[det] = v1 + vals
+  else
+    en = vals.coef * vals.hval
+  end
+  return en
+end
+
+"""
+    generate_excitations!(excitations::VecDict{Determinant, ExcVals},
+                          det::Determinant, coef::Scalar, 
+                          coef_dg::Union{Scalar, Nothing}, ecorr::Scalar,
+                          ctx::FCIContext,
+                          setup_data::CIPHISetupData, spaces::OrbSpaces, fockd::FockDiagonal,
+                          epsilon::Float64, shift) -> Int
+
+Generate only excitations with |H| > epsilon using pre-computed data.
+
+This is the efficient excitation generation from Holmes et al. (2016):
+1. For doubles: Use pre-sorted lists to stop early when |H| < epsilon
+2. For singles: Compute on-the-fly and discard if |H| < epsilon
+
+Additionally, `H*coef/denom` and `coef*H` is computed and stored during generation for efficiency.
+
+Works with both FCIContext and CIPHIContext.
+
+`spaces` is an OrbSpaces object used for temporary storage of occupied and virtual orbitals.
+`fockd` is the Fock diagonal object used to store Fock matrix diagonals for the determinant.
+`coef_dg` is the bra coefficient of the determinant (dagger) if needed, otherwise `nothing`.
+"""
+function generate_excitations!(excitations::Dict{Determinant{OPattern}, ExcVals},
+                               newexcitations::VecDict{Determinant{OPattern}, ExcVals},
+                               det::Determinant{OPattern}, coef, 
+                               coef_dg::Union{Scalar, Nothing}, ecorr,
+                               ctx::Union{FCIContext{OPattern}, CIPHIContext{OPattern}},
+                               setup_data::CIPHISetupData,
+                               spaces::OrbSpaces, fockd::FockDiagonal,
+                               epsilon::Float64, epsilon_c::Float64, shift) where OPattern
+  n_orb = ctx.n_orb
+  empty!(newexcitations)
+  set_orbspaces!(spaces, det)
+  alpha_occ = spaces.occa
+  alpha_virt = spaces.virta
+  beta_occ = spaces.occb
+  beta_virt = spaces.virtb
+
+  # Pre-compute diagonal Fock matrix elements for the current determinant
+  calc_fock_diagonal4det!(fockd, ctx, alpha_occ, beta_occ)
+  fa = fockd.alpha
+  fb = fockd.beta
+  
+  pt = 0.0
+
+  # ===========================================
+  # 1. Generate double excitations using pre-computed lists
+  # ===========================================
+  
+  # Check if we should skip all double excitations
+  if epsilon <= setup_data.h_doub_max
+    # Alpha-alpha double excitations
+    pt += add_excitations!(excitations, newexcitations, det, coef, coef_dg, double_alpha_excitation_phase, alpha_occ,
+                     setup_data.double_excitations_aa, fa, ecorr, shift, epsilon, epsilon_c)
+    # Beta-beta double excitations
+    pt += add_excitations!(excitations, newexcitations, det, coef, coef_dg, double_beta_excitation_phase, beta_occ,
+                     setup_data.double_excitations_bb, fb, ecorr, shift, epsilon, epsilon_c)
+    # Mixed double excitations (alpha-beta) (use int2ab pre-computed lists, i.e., no exchange)
+    pt += add_excitations!(excitations, newexcitations, det, coef, coef_dg, alpha_occ, beta_occ, n_orb,
+                     setup_data.double_excitations_ab, fa, fb, ecorr, shift, epsilon, epsilon_c)
+  end
+  # ===========================================
+  # 2. Generate single excitations with on-the-fly filtering using Fock elements
+  # ===========================================
+
+  # Alpha single excitations
+  pt += add_excitations!(excitations, newexcitations, det, coef, coef_dg, single_alpha_excitation_phase,
+                  alpha_occ, alpha_virt, beta_occ,
+                  ctx.int1a, ctx.heval_data.h1e2_aa, ctx.heval_data.h1e2_ab,
+                  setup_data.singles_denoma,
+                  fa, ecorr, shift, epsilon, epsilon_c)
+  # Beta single excitations
+  pt += add_excitations!(excitations, newexcitations, det, coef, coef_dg, single_beta_excitation_phase,
+                  beta_occ, beta_virt, alpha_occ,
+                  ctx.int1b, ctx.heval_data.h1e2_bb, ctx.heval_data.h1e2_ba,
+                  setup_data.singles_denomb,
+                  fb, ecorr, shift, epsilon, epsilon_c)
+
+  return pt
+end
+
+"""
+    add_excitations!(excitations::VecDict{Determinant, ExcVals}, det::Determinant,
+                    coef::Scalar, coef_dg::Union{Scalar, Nothing}, double_excitation_phase::Function,
+                    occ, pchb_excitations, fdiag, ecorr, shift, epsilon::Float64, epsilon_c::Float64)
+
+Generate same-spin double excitations from occupied orbitals using pre-computed
+Heat-Bath lists, adding only those with |H| > epsilon and storing in excitations dictionary
+together with their weighted matrix elements.
+"""
+function add_excitations!(excitations::Dict{Determinant{OPattern}, ExcVals}, 
+                          newexcitations::VecDict{Determinant{OPattern}, ExcVals},
+                          det::Determinant{OPattern},
+                          coef, coef_dg::Union{Scalar, Nothing}, double_excitation_phase::Function, 
+                          occ, pchb_excitations,
+                          fdiag, ecorr, shift, epsilon::Float64, epsilon_c::Float64) where OPattern
+  pt = 0.0
+  for idx_i in eachindex(occ)
+    i = occ[idx_i]
+    for idx_j in (idx_i+1):length(occ)
+      j = occ[idx_j]
+      # Look up pre-sorted list for (i,j) pair
+      pq_key = trip_index(i, j)
+      for entry in pchb_excitations[pq_key]
+        a, b, h_val = entry.a, entry.b, entry.value
+        # Stop when matrix element falls below threshold
+        if abs(h_val) < epsilon
+          break
+        end
+        
+        # Check if r and s are virtual (not occupied)
+        if !(a in occ) && !(b in occ)
+          new_det, phase = double_excitation_phase(det, i, j, a, b)
+          @assert_devel count_ones(new_det.alpha) == count_ones(det.alpha) "Alpha electron count mismatch $i $j -> $a $b from $(bitstring(det.alpha))"
+          @assert_devel count_ones(new_det.beta) == count_ones(det.beta) "Beta electron count mismatch $i $j -> $a $b from $(bitstring(det.beta))"
+
+          denom = fdiag[a] + fdiag[b] - fdiag[i] - fdiag[j] + entry.denom - ecorr
+          fac = -denom/(denom^2 + shift)
+          hc = coef * h_val * phase
+          c = hc * fac
+          if !isnothing(coef_dg)
+            hc = coef_dg * entry.dagger * phase
+          end
+          if abs(c) < epsilon_c
+            # negligible contribution, modify existing entry if present
+            pt += modify_excitation!(excitations, new_det, ExcVals(c, hc))
+          else
+            # significant contribution, add new entry if not present
+            newexcitations[new_det] = ExcVals(c, hc)
+          end
+        end
+      end
+    end
+  end
+  return pt
+end
+
+"""
+    add_excitations!(excitations::VecDict{Determinant, ExcVals}, det::Determinant, coef::Scalar,
+                    coef_dg::Union{Scalar, Nothing}, alpha_occ, beta_occ, n_orb, 
+                    pchb_excitations, fa, fb, ecorr, shift, epsilon::Float64, epsilon_c::Float64)
+
+Generate mixed-spin double excitations from occupied alpha and beta orbitals
+using pre-computed Heat-Bath lists, adding only those with |H| > epsilon.
+"""
+function add_excitations!(excitations::Dict{Determinant{OPattern}, ExcVals}, 
+                          newexcitations::VecDict{Determinant{OPattern}, ExcVals},
+                          det::Determinant{OPattern},
+                          coef, coef_dg::Union{Scalar, Nothing}, alpha_occ, beta_occ, 
+                          n_orb, pchb_excitations,
+                          fa, fb, ecorr, shift, epsilon::Float64, epsilon_c::Float64) where OPattern
+  pt = 0.0
+  for i_alpha in alpha_occ
+    for i_beta in beta_occ
+      pq_key = trip_index(i_alpha, i_beta, n_orb)
+      for entry in pchb_excitations[pq_key]
+        a, b, h_val = entry.a, entry.b, entry.value
+        if abs(h_val) < epsilon
+          break
+        end
+        # r is alpha virtual, s is beta virtual
+        if !(a in alpha_occ) && !(b in beta_occ)
+          new_det, phase = double_alpha_beta_excitation_phase(det, i_alpha, i_beta, a, b)
+          denom = fa[a] + fb[b] - fa[i_alpha] - fb[i_beta] + entry.denom - ecorr
+          fac = -denom/(denom^2 + shift)
+          hc = coef * h_val * phase
+          c = hc * fac
+          if !isnothing(coef_dg)
+            hc = coef_dg * entry.dagger * phase
+          end
+          if abs(c) < epsilon_c
+            # negligible contribution, modify existing entry if present
+            pt += modify_excitation!(excitations, new_det, ExcVals(c, hc))
+          else
+            # significant contribution, add new entry if not present
+            newexcitations[new_det] = ExcVals(c, hc)
+          end
+        end
+      end
+    end
+  end
+  return pt
+end
+
+"""
+    add_excitations!(excitations::VecDict{Determinant, ExcVals}, det::Determinant,
+                    coef::Scalar, coef_dg::Union{Scalar, Nothing}, single_excitation_phase::Function, 
+                    occs, virts, occs_opp, int1, h1e2_same, h1e2_opp,
+                    fdiag, ecorr, shift, epsilon::Float64, epsilon_c::Float64)
+
+Add single excitations to the excitations dictionary.
+"""
+function add_excitations!(excitations::Dict{Determinant{OPattern}, ExcVals}, 
+                          newexcitations::VecDict{Determinant{OPattern}, ExcVals},
+                          det::Determinant{OPattern},
+                          coef, coef_dg::Union{Scalar, Nothing}, single_excitation_phase::Function, 
+                          occs, virts, occs_opp, int1, h1e2_same, h1e2_opp, singles_denom,
+                          fdiag, ecorr, shift, 
+                          epsilon::Float64, epsilon_c::Float64) where OPattern
+  pt = 0.0
+  for i in occs
+    for a in virts
+      # Compute Fock matrix element f_ai
+      h_val = compute_fock_element(int1, h1e2_same, h1e2_opp, occs, occs_opp, a, i)
+      if abs(h_val) >= epsilon
+        new_det, phase = single_excitation_phase(det, i, a)
+        denom = fdiag[a] - fdiag[i] + singles_denom[a, i] - ecorr
+        fac = -denom/(denom^2 + shift)
+        hc = coef * h_val * phase
+        c = hc * fac
+        if !isnothing(coef_dg)
+          h_val_dg = compute_fock_element(int1, h1e2_same, h1e2_opp, occs, occs_opp, i, a)
+          hc = coef_dg * h_val_dg * phase
+        end
+        if abs(c) < epsilon_c
+          # negligible contribution, modify existing entry if present
+          pt += modify_excitation!(excitations, new_det, ExcVals(c, hc))
+        else
+          # significant contribution, add new entry if not present
+          newexcitations[new_det] = ExcVals(c, hc)
+        end
+      end
+    end
+  end
+  return pt
+end
\ No newline at end of file
diff --git a/src/fci/sci_hmatrix.jl b/src/fci/sci_hmatrix.jl
new file mode 100644
index 00000000..2f1380ca
--- /dev/null
+++ b/src/fci/sci_hmatrix.jl
@@ -0,0 +1,312 @@
+# ===========================================
+# Direct Matrix Element Evaluation
+# ===========================================
+
+@pib function compute_matrix_element_beta_excitations(det_i::Determinant, det_j::Determinant, 
+                      n_beta_diff, context::Union{FCIContext, CIPHIContext},
+                      occa=nothing, occb=nothing)::Scalar
+  if n_beta_diff == 2
+    # Single beta excitation
+    orb_i, orb_a = find_excitation_orbitals(det_i.beta, det_j.beta)
+    phase = calculate_excitation_phase(det_i.beta, orb_i, orb_a)
+    return single_beta_excitation_matrix_element(det_i, orb_i, orb_a, context, occa, occb) * phase
+  elseif n_beta_diff == 4
+    # Double beta excitation
+    orb_i, orb_j, orb_a, orb_b = find_double_excitation_orbitals(det_i.beta, det_j.beta)
+    phase = calculate_double_excitation_phase(det_i.beta, orb_i, orb_j, orb_a, orb_b)
+    return double_beta_excitation_matrix_element(context, orb_i, orb_j, orb_a, orb_b) * phase
+  end
+  return 0.0  # Invalid excitation
+end
+
+@pib function compute_matrix_element_alpha_excitations(det_i::Determinant, det_j::Determinant,
+                      n_alpha_diff, context::Union{FCIContext, CIPHIContext},
+                      occa=nothing, occb=nothing)::Scalar
+  if n_alpha_diff == 2
+    # Single alpha excitation
+    orb_i, orb_a = find_excitation_orbitals(det_i.alpha, det_j.alpha)
+    phase = calculate_excitation_phase(det_i.alpha, orb_i, orb_a)
+    return single_alpha_excitation_matrix_element(det_i, orb_i, orb_a, context, occa, occb) * phase
+  elseif n_alpha_diff == 4
+    # Double alpha excitation
+    orb_i, orb_j, orb_a, orb_b = find_double_excitation_orbitals(det_i.alpha, det_j.alpha)
+    phase = calculate_double_excitation_phase(det_i.alpha, orb_i, orb_j, orb_a, orb_b)
+    return double_alpha_excitation_matrix_element(context, orb_i, orb_j, orb_a, orb_b) * phase
+  end
+  return 0.0  # Invalid excitation
+end
+
+@pib function compute_matrix_element_mixed_excitations(det_i::Determinant, det_j::Determinant,
+                      context::Union{FCIContext, CIPHIContext})::Scalar
+  # Mixed single excitations in alpha and beta
+  orb_i_alpha, orb_a_alpha = find_excitation_orbitals(det_i.alpha, det_j.alpha)
+  orb_i_beta, orb_a_beta = find_excitation_orbitals(det_i.beta, det_j.beta)
+  phase_alpha = calculate_excitation_phase(det_i.alpha, orb_i_alpha, orb_a_alpha)
+  phase_beta = calculate_excitation_phase(det_i.beta, orb_i_beta, orb_a_beta)
+  total_phase = phase_alpha * phase_beta
+  return double_alpha_beta_excitation_matrix_element(context, orb_i_alpha, orb_i_beta, orb_a_alpha, orb_a_beta) * total_phase
+end
+
+"""
+    compute_matrix_element_direct(det_i::Determinant, det_j::Determinant, 
+                                 context, occa=nothing, occb=nothing) -> Scalar
+
+Compute ⟨det_j|Ĥ|det_i⟩ directly using orbital excitation analysis.
+Works with both FCIContext and CIPHIContext.
+
+occa/occb are either Nothing or lists of occupied orbitals (makes the calculation more efficient).
+"""
+@pib function compute_matrix_element_direct(det_i::Determinant, det_j::Determinant, 
+                                            context::Union{FCIContext, CIPHIContext}, 
+                                            occa=nothing, occb=nothing)::Scalar
+  # Find differences in alpha and beta strings
+  alpha_diff = det_i.alpha ⊻ det_j.alpha  # XOR to find differing bits
+  beta_diff = det_i.beta ⊻ det_j.beta
+
+  # Count number of differing orbitals
+  n_alpha_diff = count_ones(alpha_diff)
+  n_beta_diff = count_ones(beta_diff)
+
+  # Same determinant
+  if n_alpha_diff == 0 && n_beta_diff == 0
+    return diagonal_matrix_element(det_i, context)
+  end
+
+  if n_alpha_diff == 0
+    return compute_matrix_element_beta_excitations(det_i, det_j, n_beta_diff, context, occa, occb)
+  end
+
+  if n_beta_diff == 0
+    return compute_matrix_element_alpha_excitations(det_i, det_j, n_alpha_diff, context, occa, occb)
+  end
+  # Mixed excitations
+  if n_alpha_diff == 2 && n_beta_diff == 2
+    # Mixed single excitations in alpha and beta
+    return compute_matrix_element_mixed_excitations(det_i, det_j, context)
+  end
+  return 0.0  # Invalid excitation
+end
+
+"""
+    diagonal_matrix_element(det::Determinant, context) -> Scalar
+
+Compute diagonal matrix element ⟨det|Ĥ|det⟩.
+For FCIContext uses precomputed diagonal, for CIPHIContext computes on-the-fly.
+"""
+@pib function diagonal_matrix_element(det::Determinant, context::FCIContext)::Scalar
+  # Get the address and use existing diagonal computation
+  addr = address_from_determinant(context, det)
+  return context.diag_h.data[addr]
+end
+
+@pib function diagonal_matrix_element(det::Determinant, context::CIPHIContext)::Scalar
+  # For CIPHI, compute diagonal element on-the-fly
+  return compute_diagonal_element(det, context)
+end
+
+@pib function diagonal_matrix_element(occa::AbstractVector{Int}, occb::AbstractVector{Int}, 
+                                      context::Union{CIPHIContext,FCIContext})::Scalar
+  # For CIPHI, compute diagonal element on-the-fly
+  return compute_diagonal_element(occa, occb, context)
+end
+
+"""
+    single_alpha_excitation_matrix_element(det_i::Determinant, orb_i::Int, orb_a::Int, context,
+                                           occa=nothing, occb=nothing) -> Scalar
+
+Compute matrix element for single alpha excitation.
+"""
+@pib function single_alpha_excitation_matrix_element(det_i::Determinant, orb_i::Int, orb_a::Int,
+                                                     context::Union{FCIContext, CIPHIContext}, 
+                                                     occa=nothing, occb=nothing)
+  int1 = context.int1a
+  h1e2_same = context.heval_data.h1e2_aa
+  h1e2_opp = context.heval_data.h1e2_ab
+  if isnothing(occb)
+    return compute_fock_element(int1, h1e2_same, h1e2_opp, det_i.alpha, det_i.beta, orb_a, orb_i)
+  else
+    return compute_fock_element(int1, h1e2_same, h1e2_opp, occa, occb, orb_a, orb_i)
+  end
+end
+
+"""
+    single_beta_excitation_matrix_element(det_i::Determinant, orb_i::Int, orb_a::Int, context,
+                                          occa=nothing, occb=nothing) -> Scalar 
+
+Compute matrix element for single beta excitation.
+"""
+@pib function single_beta_excitation_matrix_element(det_i::Determinant, orb_i::Int, orb_a::Int,
+                                                    context::Union{FCIContext, CIPHIContext}, 
+                                                    occa=nothing, occb=nothing)
+  int1 = context.int1b
+  h1e2_same = context.heval_data.h1e2_bb
+  h1e2_opp = context.heval_data.h1e2_ba
+  if isnothing(occb)
+    return compute_fock_element(int1, h1e2_same, h1e2_opp, det_i.beta, det_i.alpha, orb_a, orb_i)
+  else
+    return compute_fock_element(int1, h1e2_same, h1e2_opp, occb, occa, orb_a, orb_i)
+  end
+end
+
+"""
+    double_alpha_excitation_matrix_element(context, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) -> Scalar
+
+Compute matrix element for double alpha excitation.
+"""
+@pib function double_alpha_excitation_matrix_element(context::Union{FCIContext, CIPHIContext}, 
+                                                orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int)
+  int2aa = context.int2aa
+  return int2aa[orb_a, orb_b, orb_i, orb_j] - int2aa[orb_a, orb_b, orb_j, orb_i]
+end
+
+"""
+    double_beta_excitation_matrix_element(context, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) -> Scalar
+
+Compute matrix element for double beta excitation.
+"""
+@pib function double_beta_excitation_matrix_element(context::Union{FCIContext, CIPHIContext}, 
+                                                orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int)
+  int2bb = context.int2bb
+  return int2bb[orb_a, orb_b, orb_i, orb_j] - int2bb[orb_a, orb_b, orb_j, orb_i]
+end
+
+"""
+    double_alpha_beta_excitation_matrix_element(context, orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int) -> Scalar
+
+Compute matrix element for double alpha beta excitation.
+"""
+@pib function double_alpha_beta_excitation_matrix_element(context::Union{FCIContext, CIPHIContext}, 
+                                                orb_i::Int, orb_j::Int, orb_a::Int, orb_b::Int)
+  int2ab = context.int2ab
+  return int2ab[orb_a, orb_b, orb_i, orb_j]
+end
+
+"""
+    slater_condon_allowed(det_i::Determinant, det_j::Determinant) -> Bool
+
+Check if two determinants differ by at most two orbital occupations (same, single, or double excitations).
+Returns true if they differ by ≤ 2 orbitals, false otherwise.
+"""
+@inline function slater_condon_allowed(det_i::Determinant, det_j::Determinant)::Bool
+  alpha_diff = det_i.alpha ⊻ det_j.alpha
+  n_alpha_diff = UInt(count_ones(alpha_diff))
+  beta_diff = det_i.beta ⊻ det_j.beta
+  n_beta_diff = UInt(count_ones(beta_diff))
+
+  return UInt(n_alpha_diff + n_beta_diff) <= 4
+end
+
+function is_singles_only(det_i::Determinant, det_j::Determinant)::Bool
+  alpha_diff = det_i.alpha ⊻ det_j.alpha
+  beta_diff = det_i.beta ⊻ det_j.beta
+  n_alpha_diff = count_ones(alpha_diff)
+  n_beta_diff = count_ones(beta_diff)
+  
+  return (n_alpha_diff + n_beta_diff) == 2
+end
+
+# ===========================================
+# Direct H*c Matrix-Vector Products
+# ===========================================
+
+"""
+    contract_hamiltonian_selected!(result::Vector{Scalar}, input::Vector{Scalar}, 
+                                  selected_ctx::SelectedCIContext, prefactor::Scalar)
+
+Compute H*c matrix-vector product using precomputed Hamiltonian elements.
+"""
+function contract_hamiltonian_selected!(result::Vector{Scalar}, input::Vector{Scalar},
+                                        selected_ctx::SelectedCIContext, prefactor)
+  n_det = n_selected(selected_ctx)
+  @assert length(result) == n_det "Result vector size mismatch"
+  @assert length(input) == n_det "Input vector size mismatch"
+
+  fill!(result, 0.0)
+  if !isempty(selected_ctx.hamiltonian.rows)
+    for i in 1:n_det
+      row = selected_ctx.hamiltonian.rows[i]
+      @inbounds @simd for k in 1:length(row)
+        j = row.keys[k]
+        h_ij = row.values[k]
+        result[i] += h_ij * input[j]
+      end
+    end
+  else
+    # No precomputed Hamiltonian: compute on-the-fly
+    # This part is currently not used 
+    dets = determinants(selected_ctx)
+    ThrNeglect = selected_ctx.base_context.options.thr_negligible
+    for i in 1:n_det
+      det_i = dets[i]
+      for j in 1:n_det
+        if abs(input[j]) < ThrNeglect
+          continue  # Skip negligible coefficients for efficiency
+        end
+        det_j = dets[j]
+        if slater_condon_allowed(det_i, det_j)
+          h_ij = compute_matrix_element_direct(det_i, det_j, selected_ctx.base_context)
+          result[i] += h_ij * input[j]
+        end
+      end
+    end
+  end
+  result .*= prefactor
+end
+
+"""
+    contract_hamiltonian!(selected_ctx::SelectedCIContext, result::Vector{Scalar}, 
+                         input::Vector{Scalar}, prefactor::Scalar)
+
+Interface to existing Davidson solver infrastructure for Selected CI.
+"""
+function contract_hamiltonian!(selected_ctx::SelectedCIContext, result::Vector{Scalar},
+                               input::Vector{Scalar}, prefactor)
+  contract_hamiltonian_selected!(result, input, selected_ctx, prefactor)
+end
+
+"""
+    hamiltonian_matrix(selected_ctx::SelectedCIContext) -> Matrix{Scalar}
+
+Construct full Hamiltonian matrix for selected determinants.
+"""
+function hamiltonian_matrix(selected_ctx::SelectedCIContext) 
+  n_det = n_selected(selected_ctx)
+  H_matrix = zeros(Scalar, n_det, n_det)
+  
+  for i in 1:n_det
+    row = selected_ctx.hamiltonian.rows[i]
+    @inbounds @simd for k in 1:length(row)
+      j = row.keys[k]
+      h_ij = row.values[k]
+      H_matrix[i,j] = h_ij
+    end
+  end
+  return H_matrix
+end
+
+# ===========================================
+# Diagonal Element Computation
+# ===========================================
+
+"""
+    compute_diagonal_element(det::Determinant, ctx) -> Scalar
+
+Compute diagonal matrix element ⟨det|H|det⟩ for a single determinant using HEvalData.
+Works with both FCIContext and CIPHIContext.
+"""
+@pib function compute_diagonal_element(det::Determinant, ctx::Union{FCIContext, CIPHIContext})::Scalar
+  spaces = ctx.heval_data.spaces_buf
+  set_occupied_orbspaces!(spaces, det)
+  return calc_diagonalH(ctx.heval_data, spaces.occa, spaces.occb)
+end
+
+"""
+    compute_diagonal_element(occa::AbstractVector{Int}, occb::AbstractVector{Int}, ctx) -> Scalar
+
+Compute diagonal matrix element ⟨det|H|det⟩ for a single determinant using HEvalData.
+Works with both FCIContext and CIPHIContext.
+"""
+@pib function compute_diagonal_element(occa::AbstractVector{Int}, occb::AbstractVector{Int}, 
+                                       ctx::Union{FCIContext, CIPHIContext})::Scalar
+  return calc_diagonalH(ctx.heval_data, occa, occb)
+end
diff --git a/src/fci/sci_main.jl b/src/fci/sci_main.jl
new file mode 100644
index 00000000..7bda410e
--- /dev/null
+++ b/src/fci/sci_main.jl
@@ -0,0 +1,668 @@
+
+"""
+Selected CI implementation
+
+This provides:
+1. Efficient P-space calculations with O(N²) scaling and O(N) memory
+2. Standalone Selected CI solver capability  
+3. Direct integration with Davidson solvers
+4. On-the-fly matrix element evaluation using Slater-Condon rules
+"""
+
+using LinearAlgebra
+
+include("sci_data.jl")
+include("sci_excitations.jl")
+include("sci_hmatrix.jl")
+include("sci_pchb.jl")
+include("sci_fock.jl")
+include("sci_hb_selection.jl")
+
+
+# ===========================================
+# Selected CI Solver Integration
+# ===========================================
+
+"""
+    setup_selected_ci_from_determinants!(context::Union{FCIContext, CIPHIContext}, determinants::Vector{Determinant}, hamiltonian=SelectedHamiltonianMatrix()) -> SelectedCIContext
+
+Create SelectedCIContext from list of determinants.
+"""
+function setup_selected_ci_from_determinants!(context::Union{FCIContext, CIPHIContext}, determinants, 
+                                              hamiltonian::Union{Nothing,SelectedHamiltonianMatrix}=nothing)
+  if isnothing(hamiltonian) 
+    hamiltonian = SelectedHamiltonianMatrix(is_hermitian(context))
+  end
+  return SelectedCIContext(context, determinants, hamiltonian)
+end
+
+"""
+    setup_selected_ci_from_addresses!(context::FCIContext, addresses::Vector{Address}) -> SelectedCIContext
+
+Create SelectedCIContext from list of addresses.
+"""
+function setup_selected_ci_from_addresses!(context::FCIContext, addresses::Vector{Address})
+  determinants = [determinant_from_address(context, addr) for addr in addresses]
+  return SelectedCIContext(context, determinants, SelectedHamiltonianMatrix(is_hermitian(context)))
+end
+
+"""
+    project_selected_to_full!(v_full::FCIVector, v_selected::Vector{Scalar}, 
+                             selected_ctx::SelectedCIContext)
+
+Project selected CI vector onto full CI space.
+"""
+function project_selected_to_full!(v_full::FCIVector, v_selected::Vector{Scalar},
+                                   selected_ctx::SelectedCIContext)
+  fill!(v_full.data, 0.0)
+
+  for i in 1:n_selected(selected_ctx)
+    addr = selected_ctx.selected_dets.addresses[i]
+    v_full.data[addr] = v_selected[i]
+  end
+
+  normalize!(v_full)
+end
+
+"""
+    extract_full_to_selected!(v_selected::Vector{Scalar}, v_full::FCIVector, 
+                             selected_ctx::SelectedCIContext)
+
+Extract selected CI coefficients from full CI vector.
+"""
+function extract_full_to_selected!(v_selected::Vector{Scalar}, v_full::FCIVector, selected_ctx::SelectedCIContext)
+  for i in 1:n_selected(selected_ctx)
+    addr = selected_ctx.selected_dets.addresses[i]
+    v_selected[i] = v_full.data[addr]
+  end
+end
+
+
+
+# ===========================================
+# Main CIPHI Iteration Loop
+# ===========================================
+
+"""
+    run_ciphi!(ctx::Union{FCIContext, CIPHIContext}, options::CIPHIOptions; 
+                     initial_dets=nothing, initial_coeffs=nothing) 
+      -> (Vector{Float64}, Matrix{Float64}, Vector{Determinant}, Vector{(Float64, Float64)})
+
+Run CIPHI (CIΦ - Selected CI via Perturbation, Heat-Bath and Iterations) calculation with support for multiple states.
+
+# Arguments
+- `ctx`: FCI context
+- `options`: CIPHI options (including nstates for multi-state)
+
+# Keyword Arguments
+- `initial_dets::Union{Nothing, Vector{<:AbstractDeterminant}}`: Starting determinants from previous calculation
+- `initial_coeffs::Union{Nothing, AbstractVecOrMat{Float64}}`: Starting CI coefficients (optional, for warm start)
+
+# Returns
+- `energies`: Vector of length nstates with total energies (electronic + nuclear)
+- `coefficients`: Matrix (n_dets × nstates) with CI coefficients for all states
+- `variational_dets`: Vector of determinants in final variational space
+- `pt2_result`: PT2 correction results for all states
+
+# Notes
+- For nstates=1 (default), uses single-state selection strategy
+- For nstates>1, uses multi-state selection with state-maximum probability
+- If `initial_dets` is provided, these determinants are used as the starting variational space
+"""
+function run_ciphi!(ctx::Union{FCIContext{OPattern}, CIPHIContext{OPattern}}, options::CIPHIOptions;
+                          initial_dets::Union{Nothing, Vector{<:AbstractDeterminant}}=nothing,
+                          initial_coeffs::Union{Nothing, AbstractVecOrMat{Float64}}=nothing) where OPattern
+  if options.verbose
+    println("\n" * "="^70)
+    println("CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations")
+    println("="^70)
+    println("Target selection: $(options.target_selection)")
+    println("Selection threshold (ε): $(options.epsilon)")
+    if options.epsilon_h > -0.1
+      println("Selection threshold (εₕ): $(options.epsilon_h)")
+    end
+    if options.epsilon_p > -0.1
+      println("Selection threshold (εₚ): $(options.epsilon_p)")
+    end
+    println("PT2 threshold (εₚₜ₂): $(options.epsilon_pt2)")
+    println("Number of states (nstates): $(options.nstates)")
+    if options.nstates > 1
+      println("Multi-state selection: State-maximum probability")
+    end
+    println("="^70)
+    flush(stdout)
+  end
+  
+  # Initialization
+  hf_det = get_reference_determinant(ctx)
+  
+  # Setup
+  # Pre-compute and store sorted double excitation matrix elements
+  if options.verbose
+    println("\nSetup - Pre-computing double excitation matrix elements")
+    println("  Computing and sorting |H(rs ← pq)| for all orbital pairs...")
+  end
+  
+  setup_data = setup_ciphi!(ctx)
+  
+  if options.verbose
+    n_pairs = length(setup_data.double_excitations_aa)
+    total_triplets = sum(length(v) for v in values(setup_data.double_excitations_aa))
+    println("  Stored $(n_pairs) (p,q) pairs with $(total_triplets) total (r,s) triplets")
+    println("  Maximum |H_doub|: $(setup_data.h_doub_max)")
+  end
+  
+  # Enhanced initial guess using small-space Hamiltonian (if enabled)
+  variational_dets = Determinant{OPattern}[]
+  E_init_vec = Float64[]
+
+  if !isnothing(initial_dets) && length(initial_dets) > 0
+    # Start from provided determinants (restart from previous calculation)
+    if options.verbose
+      println("\nInitialization (Restart from stored determinants)")
+      println("  Loading $(length(initial_dets)) determinants from previous calculation")
+    end
+    
+    # Convert to native Determinant type if needed
+    for det in initial_dets
+      push!(variational_dets, Determinant{OPattern}(det.alpha, det.beta))
+    end
+    
+    # Get initial energies from diagonalization
+    selected_ctx = SelectedCIContext(ctx, variational_dets, SelectedHamiltonianMatrix(is_hermitian(ctx)))
+    
+    # Use provided coefficients as warm start if available
+    prev_coeffs = nothing
+    if !isnothing(initial_coeffs) && length(initial_coeffs) > 0
+      # Convert to matrix if vector
+      prev_coeffs = initial_coeffs isa AbstractMatrix ? initial_coeffs : reshape(initial_coeffs, :, 1)
+      if options.verbose
+        println("  Using stored CI coefficients as warm start")
+      end
+    end
+    
+    E_electronic_vec, coeffs_init = diagonalize_selected_space(selected_ctx, 
+                                                               nstates=options.nstates,
+                                                               previous_vectors=prev_coeffs)
+    E_init_vec = E_electronic_vec .+ ctx.fcidump.int0
+    
+    if options.verbose
+      println("  Initial energies from restart:")
+      for (i, E) in enumerate(E_init_vec)
+        println("    State $i: $E Hartree")
+      end
+    end
+  elseif options.use_small_space_guess && options.nstates > 1
+    # Use small-space Hamiltonian diagonalization for better initial guess
+    if options.verbose
+      println("\nInitialization (Small-Space Method)")
+      println("  Using small-space Hamiltonian for multi-state initial guess")
+    end
+    
+    # Determine small-space size (adaptive or user-specified)
+    small_space_size = options.small_space_size > 0 ? 
+                       options.small_space_size : 
+                       max(100, trunc(Int,sqrt(options.target_selection)), 5 * options.nstates)
+    
+    # Generate initial guess from small-space diagonalization
+    small_space_result = initialize_multistate_from_small_space(
+      ctx, options.target_selection, options.nstates
+    )
+    
+    # Start with all small-space determinants
+    variational_dets = copy(small_space_result.determinants)
+    selected_ctx = SelectedCIContext(ctx, variational_dets, SelectedHamiltonianMatrix(is_hermitian(ctx)))
+    
+    # Initial energies from small-space diagonalization
+    E_init_vec = small_space_result.eigenvalues .+ ctx.fcidump.int0
+    
+    if options.verbose
+      println("\n  Small-space initial guess:")
+      println("    Space size: $(small_space_result.n_small) determinants")
+      println("    Initial energies ($(options.nstates) states):")
+      for (i, E) in enumerate(E_init_vec)
+        println("      State $i: $E Hartree")
+      end
+    end
+  else
+    # Traditional initialization: Start with HF determinant only
+    if options.verbose
+      println("\nInitialization (HF Reference)")
+      println("  Starting from HF reference determinant")
+    end
+    
+    push!(variational_dets, hf_det)
+    
+    # Get initial HF energy (all states)
+    selected_ctx = SelectedCIContext(ctx, variational_dets, SelectedHamiltonianMatrix(is_hermitian(ctx)))
+    E_electronic_hf_vec, _ = diagonalize_selected_space(selected_ctx, nstates=options.nstates)
+    E_init_vec = E_electronic_hf_vec .+ ctx.fcidump.int0
+    
+    if options.verbose
+      if options.nstates == 1
+        println("  HF reference energy: $(E_init_vec[1]) Hartree")
+      else
+        println("  HF reference energies ($(options.nstates) states):")
+        for (i, E) in enumerate(E_init_vec)
+          println("    State $i: $E Hartree")
+        end
+      end
+    end
+  end
+  # Initialize previous_eigenvectors with stored coefficients if available (for warm start)
+  previous_eigenvectors = nothing
+  if !isnothing(initial_coeffs) && length(initial_coeffs) > 0
+    prev_coeffs = initial_coeffs isa AbstractMatrix ? initial_coeffs : reshape(initial_coeffs, :, 1)
+    previous_eigenvectors = prev_coeffs
+  end
+  
+  # Skip iterative selection if pt2_only mode (just compute PT2 on loaded determinants)
+  if options.pt2_only
+    if isnothing(initial_dets) || length(initial_dets) == 0
+      error("pt2_only mode requires starting determinants (use with restart)")
+    end
+    if options.verbose
+      println("\nPT2-only mode: Skipping variational CIPHI iterations")
+    end
+    # Use stored coefficients as previous eigenvectors for final diagonalization
+    # Go directly to final diagonalization and PT2
+    @goto final_diagonalization
+  end
+  
+  if options.verbose
+    println("\nIterative perturbative selection")
+  end
+  nsteps = max(options.nsteps, 1)
+
+  E_prev_vec = zero(E_init_vec)
+  converged = false
+  res_tol = options.res_tol * 100  # Looser tolerance for main loop diagonalization
+  for iter in 1:options.max_iter
+    if options.verbose
+      println("\nCIPHI Iteration $iter:")
+      println("  Current space size: $(n_selected(selected_ctx)) determinants")
+    end
+    
+    # 1. Diagonalize Hamiltonian in current space (all requested states)
+    E_electronic_vec, coeffs_matrix = diagonalize_selected_space(selected_ctx,
+                                                                 nstates=options.nstates,
+                                                                 previous_vectors=previous_eigenvectors,
+                                                                 conv_tol=res_tol)
+    E_current_vec = E_electronic_vec .+ ctx.fcidump.int0  # Add nuclear repulsion
+    
+    if options.verbose
+      if options.nstates == 1
+        println("  Energy: $(E_current_vec[1]) Hartree")
+      else
+        println("  Energies ($(options.nstates) states):")
+        for (i, E) in enumerate(E_current_vec)
+          println("    State $i: $E Hartree")
+        end
+      end
+    end
+    
+    # 2. Check convergence (all states must converge)
+    ΔE_vec = abs.(E_current_vec .- E_prev_vec)
+    ΔE_max = maximum(ΔE_vec)
+
+    res_tol = max(min(res_tol, ΔE_max/10), options.res_tol)  # Tighten tolerance for next iteration
+    
+    if options.verbose
+      if options.nstates == 1
+        println("  ΔE: $(ΔE_vec[1])")
+      else
+        println("  ΔE (max): $ΔE_max")
+        for (i, ΔE) in enumerate(ΔE_vec)
+          println("    State $i: $ΔE")
+        end
+      end
+    end
+
+    if ΔE_max < options.tol 
+      if options.verbose
+        println("  ✓ Converged! max(ΔE) = $ΔE_max < $(options.tol)")
+      end
+      if nsteps <= 1
+        converged = true
+        break
+      else
+        nsteps -= 1
+        set_n_old_dets!(selected_ctx, 0)
+        if options.verbose
+          println("  Refresh perturbative selection: Remaining steps: $nsteps")
+        end
+      end
+    end
+
+    if n_selected(selected_ctx) >= options.target_selection
+      if options.verbose
+        println("  ✓ Reached target selection size: $(options.target_selection) determinants")
+      end
+      converged = true
+      break
+    end
+    
+    # 3. Generate candidates and compute probabilities
+    new_dets_dict = Dict{Determinant{OPattern}, Scalar}()  # To hold selected new determinants
+    pt2_corrections = Array{Tuple{Float64, Float64}}(undef, options.nstates)
+    for state = 1:options.nstates
+      new_dets, pt2_corrections[state] = heatbath_selection(selected_ctx, @view(coeffs_matrix[:,state]), 
+                                          options, E_electronic_vec[state], setup_data)
+      # Merge new determinants from all states, taking maximum weight (for target_selection)
+      mergewith!(max, new_dets_dict, new_dets)
+    end
+    if options.verbose && is_hermitian(selected_ctx)
+      if options.nstates == 1
+        println("  PT2 correction: $(pt2_corrections[1][1]) ± $(pt2_corrections[1][2]) Hartree")
+      else
+        println("  PT2 corrections:")
+        for state in 1:options.nstates
+          println("    State $state: $(pt2_corrections[state][1]) ± $(pt2_corrections[state][2]) Hartree")
+        end
+      end
+    end
+    new_dets = collect(keys(new_dets_dict))
+    target_size = options.target_selection - n_selected(selected_ctx)
+    if options.target_selection > 0 && length(new_dets_dict) > target_size
+      # Select top determinants by weight
+      weights = collect(values(new_dets_dict))
+      sorted_indices = sortperm(weights, rev=true)
+      selected_indices = sorted_indices[1:target_size]
+      new_dets = new_dets[selected_indices]
+    end
+    n_new = length(new_dets)
+    
+    if options.verbose
+      println("  Selected $n_new new determinants")
+    end
+    
+    if isempty(new_dets)
+      if nsteps <= 1
+        if options.verbose
+          println("  No new determinants selected. Converged.")
+        end
+        converged = true
+        break
+      else
+        nsteps -= 1
+        set_n_old_dets!(selected_ctx, 0)
+        if options.verbose
+          println("  Refresh perturbative selection: Remaining steps: $nsteps")
+        end
+      end
+    end
+    
+    # 5. Update variational space
+    extend!(selected_ctx, new_dets)
+    
+    E_prev_vec = copy(E_current_vec)
+    # Save eigenvectors for next iteration as warm start
+    previous_eigenvectors = coeffs_matrix[:, 1:options.nstates]
+  end
+  
+  if !converged
+    @warn "CIPHI did not converge in $(options.max_iter) iterations"
+  end
+  
+  @label final_diagonalization
+  # Final diagonalization
+  if options.verbose
+    println("\nFinal diagonalization with $(n_selected(selected_ctx)) determinants...")
+  end
+  
+  E_electronic_vec, coeffs_final_matrix = diagonalize_selected_space(selected_ctx,
+                                                                     nstates=options.nstates,
+                                                                     previous_vectors=previous_eigenvectors,
+                                                                     conv_tol=options.res_tol)
+  
+  # Add nuclear repulsion energy for total energy
+  E_final_vec = E_electronic_vec .+ ctx.fcidump.int0
+  
+  if options.verbose
+    println("="^70)
+    println("CIPHI Complete!")
+    if options.nstates == 1
+      println("Electronic energy: $(E_electronic_vec[1]) Hartree")
+      println("Nuclear repulsion: $(ctx.fcidump.int0) Hartree")
+      println("Total energy: $(E_final_vec[1]) Hartree")
+    else
+      println("Electronic energies ($(options.nstates) states):")
+      for (i, E) in enumerate(E_electronic_vec)
+        println("  State $i: $E Hartree")
+      end
+      println("Nuclear repulsion: $(ctx.fcidump.int0) Hartree")
+      println("Total energies:")
+      for (i, E) in enumerate(E_final_vec)
+        println("  State $i: $E Hartree")
+      end
+    end
+    println("Final space size: $(n_selected(selected_ctx)) determinants")
+    println("="^70)
+  end
+
+  # Compute PT2 correction if requested
+  pt2_result = Array{Tuple{Float64, Float64}}(undef, 0)
+  if options.compute_pt2
+    pt2_result = compute_pt2_correction!(selected_ctx, coeffs_final_matrix, 
+                                         E_electronic_vec, setup_data, options)
+
+    E_total_with_pt2 = E_final_vec .+ [e[1] for e in pt2_result]
+
+    if options.verbose
+      println("\nFinal Energies (Ground State with PT2):")
+      println("  Variational:     $(E_final_vec[1]) Ha")
+      println("  PT2 correction:  $(pt2_result[1][1]) ± $(pt2_result[1][2]) Ha")
+      println("  Total (VAR+PT2): $(E_total_with_pt2[1]) ± $(pt2_result[1][2]) Ha")
+      if options.nstates > 1
+        println("\nFinal Energies (Excited States):")
+        for state in 2:options.nstates
+          println("  State $state: $(E_total_with_pt2[state]) ± $(pt2_result[state][2]) Ha")
+        end
+      end
+    end
+  end
+  
+  # Return format: energies (vector), coefficients (matrix), determinants, pt2_result
+  return E_final_vec, coeffs_final_matrix, determinants(selected_ctx), pt2_result
+end
+
+"""
+    run_ciphi!(ctx::CIPHIContext; initial_dets=nothing, initial_coeffs=nothing) 
+      -> (energies, coeffs, determinants, pt2_result)
+
+Convenience method for CIPHIContext that uses bundled options.
+
+This lightweight interface avoids FCIContext initialization overhead:
+- No full-space address tables computed upfront
+- No full-space diagonal H computed upfront  
+- Initialization time proportional to N_orbitals, not N_determinants
+
+# Keyword Arguments
+- `initial_dets`: Starting determinants from previous calculation (for restart)
+- `initial_coeffs`: Starting CI coefficients (optional, for warm start)
+
+# Returns
+Same as run_ciphi!(ctx, options): (energies, coeffs, determinants, pt2_result)
+"""
+function run_ciphi!(ctx::CIPHIContext{OPattern}; 
+                          initial_dets::Union{Nothing, Vector{<:AbstractDeterminant}}=nothing,
+                          initial_coeffs::Union{Nothing, AbstractVecOrMat{Float64}}=nothing) where OPattern
+  return run_ciphi!(ctx, ctx.options; initial_dets=initial_dets, initial_coeffs=initial_coeffs)
+end
+
+"""
+    compute_pt2_correction!(selected_ctx, coefficients, E_var, setup_data, options)
+
+Compute second-order perturbative correction to variational energy.
+
+Following Holmes et al. (2016), Section III.B:
+    ΔE = ∑_k [ (∑_i H_ki c_i)² / (E⁽⁰⁾ - H_kk) ]
+
+where k runs over external determinants (not in variational space) and
+i runs over internal determinants (in variational space).
+
+Returns PT2 energies as a vector.
+"""
+function compute_pt2_correction!(selected_ctx::SelectedCIContext,
+                                 coefficients::Matrix{Float64}, E_variational::Vector{Float64},
+                                 setup_data::CIPHISetupData, options::CIPHIOptions)
+  
+  if !options.compute_pt2
+    return Float64[]
+  end
+  
+  if options.verbose
+    println("\n" * "="^70)
+    println("Computing PT2 Perturbative Correction")
+    println("="^70)
+    println("  Variational energy: $E_variational Ha")
+    println("  Threshold ε_PT2: $(options.epsilon_pt2)")
+    println("  Variational space size: $(n_selected(selected_ctx)) determinants")
+  end
+  # set old ndets to zero to ensure all determinants are used for PT2
+  set_n_old_dets!(selected_ctx, 0)
+  nstates = options.nstates
+  ΔE = Array{Tuple{Float64, Float64}}(undef, nstates)
+  save_epsilon_h = options.epsilon_h
+  options.epsilon_h = options.epsilon_pt2
+  save_epsilon_c = options.epsilon_c
+  options.epsilon_c = options.epsilon_pt2_c < 0.0 ? options.epsilon_pt2/2 : options.epsilon_pt2_c
+  for state_idx in 1:nstates
+    if options.verbose
+      println("\nState $state_idx:")
+    end
+    # sort coefficients for current state
+    if options.sort4pt2
+      sort_indices = sortperm(@view(coefficients[:, state_idx]), rev=true, by=abs)
+    else
+      sort_indices = nothing
+    end
+    sort_indices = sortperm(@view(coefficients[:, state_idx]), rev=true, by=abs)
+    if is_hermitian(selected_ctx)
+      # For Hermitian case, only need right coefficients
+      _, ΔE[state_idx] = heatbath_selection(selected_ctx, @view(coefficients[:, state_idx]),
+                                            options, E_variational[state_idx], setup_data,
+                                            nothing, sort_indices, false; pt2_correct=true)
+    else
+      left_idx = state_idx + nstates
+      _, ΔE[state_idx] = heatbath_selection(selected_ctx, @view(coefficients[:, state_idx]),
+                                            options, E_variational[state_idx], setup_data,
+                                            @view(coefficients[:, left_idx]), sort_indices, false; 
+                                            pt2_correct=true)
+    end
+    if options.verbose
+      println("  PT2 correction: $(ΔE[state_idx][1]) ± $(ΔE[state_idx][2]) Ha")
+      println("  Total energy (VAR+PT2): $(E_variational[state_idx] + ΔE[state_idx][1]) ± $(ΔE[state_idx][2]) Ha")
+      println("="^70)
+    end
+  end
+  options.epsilon_h = save_epsilon_h
+  options.epsilon_c = save_epsilon_c
+  return ΔE  
+end
+
+"""
+    diagonalize_selected_space(selected_ctx::SelectedCIContext; 
+                               nstates::Int=1,
+                               previous_vectors::Union{Nothing,Matrix{Float64}}=nothing,
+                               conv_tol::Float64=1e-6) 
+      -> (Vector{Float64}, Matrix{Float64})
+
+Diagonalize the Hamiltonian in the selected CI space.
+Returns eigenvalues and eigenvectors for nstates lowest states.
+
+For small spaces (< 1000 determinants), uses direct diagonalization via eigen().
+For large spaces (≥ 1000 determinants), uses Davidson iterative diagonalization.
+
+# Arguments
+- `selected_ctx`: Selected CI context with determinants
+- `nstates`: Number of lowest eigenstates to compute (default: 1)
+- `previous_vectors`: Optional previous eigenvectors to use as initial guess for Davidson.
+                     Should be a matrix of size (n_prev, nstates) where n_prev is the
+                     number of determinants in the previous iteration. Will be projected
+                     onto the current determinant space.
+
+# Returns
+- `eigenvalues`: Vector of length nstates with lowest eigenvalues
+- `eigenvectors`: Matrix of size (n_selected, nstates) with eigenvectors
+- For non-Hermitian Hamiltonians (similarity-transformed integrals), both right and left
+  eigenvectors are computed and returned in the same matrix (right vectors first, then left).
+"""
+function diagonalize_selected_space(selected_ctx::SelectedCIContext; 
+                                   nstates::Int=1,
+                                   previous_vectors::Union{Nothing,Matrix{Float64}}=nothing,
+                                   conv_tol::Float64=1e-6)::Tuple{Vector{Scalar}, Matrix{Scalar}}
+  n_dets = n_selected(selected_ctx)
+  dets = determinants(selected_ctx)
+  nstates = min(nstates, n_dets)  # Can't compute more roots than determinants
+  
+  # For small spaces, use direct diagonalization (faster startup)
+  if n_dets < 1000
+    H_matrix = hamiltonian_matrix(selected_ctx)
+    
+    nval = min(nstates+5, n_dets)
+    if is_hermitian(selected_ctx)
+      # Use Hermitian eigenvalue solver
+      eigenvalues, eigenvectors = eigen(Hermitian(H_matrix), 1:nval)
+      eigenvectors = real.(eigenvectors[:, 1:nstates])
+    else
+      eigenvalues, eigenvectors = eigen(H_matrix)
+      left_eigenvectors = inv(eigenvectors')
+      eigenvectors = real.(hcat(eigenvectors[:, 1:nstates], left_eigenvectors[:, 1:nstates]))
+    end
+    return real.(eigenvalues[1:nstates]), eigenvectors
+  end
+
+  # For large spaces, use Davidson iterative diagonalization
+  # This is much faster: O(N²) per iteration vs O(N³) for direct
+  
+  # Create initial guess(es)
+  if previous_vectors !== nothing && size(previous_vectors, 1) <= n_dets
+    # Use previous eigenvectors as initial guesses
+    # The previous vectors correspond to a subset of current determinants
+    # (the current space is a superset of the previous space)
+    n_prev = size(previous_vectors, 1)
+    n_prev_roots = size(previous_vectors, 2)
+    
+    # Project previous eigenvectors onto current space
+    # Assume first n_prev determinants are the same (newly added dets are at the end)
+    # Pass all available previous eigenvectors for their respective roots
+    n_use_prev = min(nstates, n_prev_roots)
+    initial_guesses = zeros(Scalar, n_dets, n_use_prev)
+    
+    for i in 1:n_use_prev
+      # Copy previous eigenvector (zero-padded for new determinants)
+      initial_guesses[1:n_prev, i] .= previous_vectors[:, i]
+    end
+    
+    # Call Davidson with all previous eigenvectors
+    eigenvalues, eigenvectors = davidson_selected_ci!(
+      selected_ctx, 
+      initial_guesses,
+      nstates = nstates,
+      max_iterations = 50,
+      convergence_threshold = conv_tol,
+      verbose = false
+    )
+    return real.(eigenvalues), real.(eigenvectors)
+  end
+  # No previous vectors: use determinant with lowest diagonal element
+  diagonal = [compute_diagonal_element(det, selected_ctx.base_context) 
+              for det in dets]
+  min_idx = argmin(diagonal)
+  initial_guess = zeros(Scalar, n_dets, 1)
+  initial_guess[min_idx, 1] = 1.0
+  
+  # Call Davidson solver with single initial guess
+  eigenvalues, eigenvectors = davidson_selected_ci!(
+    selected_ctx, 
+    initial_guess,
+    nstates = nstates,
+    max_iterations = 50,
+    shift = selected_ctx.base_context.options.shift,
+    convergence_threshold = conv_tol,
+    verbose = false
+  )
+  return real.(eigenvalues), real.(eigenvectors)
+  
+end
\ No newline at end of file
diff --git a/src/fci/sci_pchb.jl b/src/fci/sci_pchb.jl
new file mode 100644
index 00000000..7b900a96
--- /dev/null
+++ b/src/fci/sci_pchb.jl
@@ -0,0 +1,299 @@
+# ===========================================
+# CIPHI - CI via Perturbative and Heat-Bath Iterative selection
+# ===========================================
+
+struct PCHBEntry
+  a::Int
+  b::Int
+  value::Float64
+  dagger::Float64
+  denom::Float64
+end
+
+"""
+    CIPHISetupData
+
+Setup data: Pre-computed and sorted double excitation matrix elements.
+
+For each pair of orbitals {p,q}, stores a list of triplets {r,s,|H(rs←pq)|},
+sorted by |H| in decreasing order. This enables efficient generation of only
+important excitations during iterative selection.
+
+Following Holmes et al. (2016), Algorithm Step IIa.
+"""
+struct CIPHISetupData
+  double_excitations_aa::Vector{Vector{PCHBEntry}}  # alpha-alpha
+  double_excitations_bb::Vector{Vector{PCHBEntry}}  # beta-beta
+  double_excitations_ab::Vector{Vector{PCHBEntry}}  # alpha-beta mixed
+  h_doub_max::Float64              # Maximum |H(rs ← pq)| over all excitations
+  # Integrals for Epstein-Nesbet singles denominator -v_{ia}^{ia} + v_{ia}^{ai}
+  singles_denoma::Matrix{Float64}
+  singles_denomb::Matrix{Float64}
+
+  function CIPHISetupData()
+    new(Vector{PCHBEntry}[],
+        Vector{PCHBEntry}[],
+        Vector{PCHBEntry}[],
+        0.0,
+        zeros(Float64, 0, 0),
+        zeros(Float64, 0, 0))
+  end
+  
+  # RHF constructor
+  function CIPHISetupData(double_exc::Vector{Vector{PCHBEntry}}, 
+                        double_exc_ab::Vector{Vector{PCHBEntry}},
+                        h_max::Float64, singles_denom::Matrix{Float64})
+    new(double_exc, double_exc, double_exc_ab, h_max, singles_denom, singles_denom)
+  end
+  
+  # UHF constructor
+  function CIPHISetupData(double_exc_aa::Vector{Vector{PCHBEntry}},
+                        double_exc_bb::Vector{Vector{PCHBEntry}},
+                        double_exc_ab::Vector{Vector{PCHBEntry}},
+                        h_max::Float64, 
+                        singles_denoma::Matrix{Float64}, singles_denomb::Matrix{Float64})
+    new(double_exc_aa, double_exc_bb, double_exc_ab, h_max, singles_denoma, singles_denomb)
+  end
+end
+
+"""
+    setup_ciphi!(ctx::Union{FCIContext, CIPHIContext}) -> CIPHISetupData
+
+Setup: Pre-compute and store sorted double excitation matrix elements.
+
+For each pair of orbitals {p,q}, computes H(rs ← pq) for all distinct {r,s} pairs
+that don't include {p,q}, and stores them sorted by |H| in decreasing order.
+
+This enables efficient generation of only important excitations,
+avoiding computation of matrix elements that would be below threshold.
+
+Algorithm from Holmes et al. (2016), IIa:
+- Time complexity: O(M^4 log M)
+- Space complexity: O(M^4)
+where M is the number of orbitals.
+"""
+function setup_ciphi!(ctx::Union{FCIContext, CIPHIContext})::CIPHISetupData
+  is_uhf = ctx.fcidump.uhf
+  
+  if !is_uhf
+    # RHF case: use standard int2 integrals
+    return setup_ciphi_rhf!(ctx)
+  else
+    # UHF case: use spin-separated integrals
+    return setup_ciphi_uhf!(ctx)
+  end
+end
+
+"""
+    trip_index(p, q) -> Int
+
+Compute unique index for orbital pair (p, q) with p < q.
+"""
+function trip_index(p, q)
+  @assert_devel p < q "trip_index requires p < q"
+  return p + (q - 1) * (q - 2) ÷ 2
+end
+
+"""
+    trip_index(p, q, n) -> Int
+
+Compute unique index for orbital pair (p, q),
+with n orbitals per spin.
+"""
+function trip_index(p, q, n)
+  return p + (q - 1) * n
+end
+
+function doubles_denom(int2::Array{Float64,4}, i, j, a, b)
+  denom = int2[i, j, i, j] - int2[i, j, j, i] +
+          int2[a, b, a, b] - int2[a, b, b, a] -
+          int2[a, j, a, j] + int2[a, j, j, a] -
+          int2[b, i, b, i] + int2[b, i, i, b] -
+          int2[a, i, a, i] + int2[a, i, i, a] -
+          int2[b, j, b, j] + int2[b, j, j, b]
+  return denom
+end
+
+function doubles_denom_ab(int2ab::Array{Float64,4}, int2aa, int2bb, iα, iβ, aα, aβ)
+  denom = int2ab[iα, iβ, iα, iβ] +
+          int2ab[aα, aβ, aα, aβ] -
+          int2ab[aα, iβ, aα, iβ] -
+          int2ab[iα, aβ, iα, aβ] -
+          int2aa[aα, iα, aα, iα] + int2aa[aα, iα, iα, aα] -
+          int2bb[aβ, iβ, aβ, iβ] + int2bb[aβ, iβ, iβ, aβ]
+  return denom
+end
+
+
+function gen_pchb_list(n_orb::Int, int2::Array{Float64,4}, ThrNeglect::Float64=1e-10, use_mp2_denom::Bool=false)
+  double_exc_lists = Vector{PCHBEntry}[]
+  h_doub_max = 0.0
+  
+  # Loop over all pairs of orbitals {p, q}
+  for q in 2:n_orb
+    for p in 1:(q-1)  # Only consider p < q to avoid duplicates
+      # List of triplets {r, s, |H(rs ← pq)|} for this (p,q) pair
+      entries = PCHBEntry[]
+      
+      # Loop over all distinct pairs of orbitals {r, s} that don't include {p, q}
+      for s in 2:n_orb
+        if s == p || s == q
+          continue
+        end
+        for r in 1:(s-1)  # Only consider r < s to avoid duplicates
+          if r == p || r == q
+            continue
+          end
+          
+          # Compute antisymmetrized two-electron integral <pq||rs>
+          # Matrix element for double excitation p,q → r,s is v_pq^rs - v_pq^sr
+          h_val = int2[r, s, p, q] - int2[r, s, q, p]
+
+          if abs(h_val) > ThrNeglect # Skip negligible matrix elements
+            if use_mp2_denom
+              denom = 0.0
+            else
+              denom = doubles_denom(int2, p, q, r, s)
+            end
+            h_val_dagger = int2[p, q, r, s] - int2[p, q, s, r]
+            push!(entries, PCHBEntry(r, s, h_val, h_val_dagger, denom))
+            h_doub_max = max(h_doub_max, abs(h_val))
+          end
+        end
+      end
+      
+      # Sort triplets by |H| in decreasing order
+      sort!(entries, by=x->abs(x.value), rev=true)
+      
+      # Store sorted list for this (p,q) pair
+      push!(double_exc_lists, entries)
+    end
+  end
+  return double_exc_lists, h_doub_max
+end
+
+function gen_pchb_list_ab(n_orb::Int, int2ab::Array{Float64,4}, int2aa::Array{Float64,4}, 
+                          int2bb::Array{Float64,4}, ThrNeglect::Float64=1e-10, use_mp2_denom::Bool=false)
+  double_exc_ab_lists = Vector{PCHBEntry}[]
+  h_doub_max = 0.0
+  
+  # Loop over all pairs of orbitals {p, q}
+  # For mixed excitations, we don't need antisymmetrization (different spins)
+  for q in 1:n_orb
+    for p in 1:n_orb
+      entries = PCHBEntry[]
+      for r in 1:n_orb
+        if r == p; continue; end  # Alpha r cannot equal alpha p
+        for s in 1:n_orb
+          if s == q; continue; end  # Beta s cannot equal beta q
+          
+          # Mixed integral v_pq^rs (αβ) (no antisymmetrization for different spins)
+          h_val = int2ab[r, s, p, q]
+          if abs(h_val) > ThrNeglect
+            if use_mp2_denom
+              denom = 0.0
+            else
+              denom = doubles_denom_ab(int2ab, int2aa, int2bb, p, q, r, s)
+            end
+            h_val_dagger = int2ab[p, q, r, s]
+            push!(entries, PCHBEntry(r, s, h_val, h_val_dagger, denom))
+            h_doub_max = max(h_doub_max, abs(h_val))
+          end
+        end
+      end
+      
+      # Sort triplets by |H| in decreasing order
+      sort!(entries, by=x->abs(x.value), rev=true)
+      push!(double_exc_ab_lists, entries)
+    end
+  end
+  return double_exc_ab_lists, h_doub_max
+end
+
+function gen_singles_denom(int2::Array{Float64,4})
+  n_orb = size(int2, 1)
+  denom = zeros(Scalar, n_orb, n_orb)
+  @inbounds for i in 2:n_orb
+    for j in 1:i-1
+      jij = int2[i, j, i, j] - int2[i, j, j, i]  # v_ij^ij - v_ij^ji
+      denom[i, j] = -jij
+      denom[j, i] = -jij
+    end
+  end
+  return denom
+end
+
+"""
+    setup_ciphi_rhf!(ctx::Union{FCIContext, CIPHIContext}) -> CIPHISetupData
+
+Setup for RHF systems using spatial orbital integrals.
+"""
+function setup_ciphi_rhf!(ctx::Union{FCIContext, CIPHIContext})::CIPHISetupData
+  n_orb = ctx.n_orb
+  int2 = ctx.fcidump.int2
+  thr_negligible = ctx.options.thr_negligible
+  use_mp2_denom = false
+  if ctx isa CIPHIContext
+    use_mp2_denom = ctx.options.use_mp2
+  end
+  # Dictionary to store sorted lists for each (p,q) pair
+  double_exc_lists, h_doub_max = gen_pchb_list(n_orb, int2, thr_negligible, use_mp2_denom)
+  double_exc_ab_lists, h_doub_max_ab = gen_pchb_list_ab(n_orb, int2, int2, int2, thr_negligible, use_mp2_denom)
+  h_doub_max = max(h_doub_max, h_doub_max_ab)
+  if use_mp2_denom
+    sdenom = zeros(Scalar, n_orb, n_orb)
+  else
+    sdenom = gen_singles_denom(int2)
+  end
+  return CIPHISetupData(double_exc_lists, double_exc_ab_lists, h_doub_max, sdenom)
+end
+
+"""
+    setup_ciphi_uhf!(ctx::Union{FCIContext, CIPHIContext}) -> CIPHISetupData
+
+Setup for UHF systems using spin-separated integrals.
+Handles three types of double excitations:
+- Alpha-alpha (using int2aa)
+- Beta-beta (using int2bb)
+- Mixed alpha-beta (using int2ab)
+"""
+function setup_ciphi_uhf!(ctx::Union{FCIContext, CIPHIContext})::CIPHISetupData
+  n_orb = ctx.n_orb
+  int2aa = ctx.fcidump.int2aa
+  int2bb = ctx.fcidump.int2bb
+  int2ab = ctx.fcidump.int2ab
+  thr_negligible = ctx.options.thr_negligible 
+  use_mp2_denom = false
+  if ctx isa CIPHIContext
+    use_mp2_denom = ctx.options.use_mp2
+  end
+  # Three dictionaries for the three types of double excitations
+  double_exc_aa, h_doub_max_aa = gen_pchb_list(n_orb, int2aa, thr_negligible, use_mp2_denom)
+  double_exc_bb, h_doub_max_bb = gen_pchb_list(n_orb, int2bb, thr_negligible, use_mp2_denom)
+  double_exc_ab, h_doub_max_ab = gen_pchb_list_ab(n_orb, int2ab, int2aa, int2bb, thr_negligible, use_mp2_denom)
+  h_doub_max = max(h_doub_max_aa, h_doub_max_bb, h_doub_max_ab)
+  if use_mp2_denom
+    sdenom_a = zeros(Scalar, n_orb, n_orb)
+    sdenom_b = zeros(Scalar, n_orb, n_orb)
+  else
+    sdenom_a = gen_singles_denom(int2aa)
+    sdenom_b = gen_singles_denom(int2bb)
+  end
+  return CIPHISetupData(double_exc_aa, double_exc_bb, double_exc_ab, h_doub_max, sdenom_a, sdenom_b)
+end
+
+
+"""
+    ExcVals
+
+Holds excitation values: coefficient and Hamiltonian matrix element required to calculate 
+the contribution to the perturbative energy.
+"""
+struct ExcVals
+  coef::Scalar
+  hval::Scalar
+end
+
+function Base.:+(ev1::ExcVals, ev2::ExcVals)
+  return ExcVals(ev1.coef + ev2.coef, ev1.hval + ev2.hval)
+end
\ No newline at end of file
diff --git a/src/infos/abstractEC.jl b/src/infos/abstractEC.jl
index ae829066..d86d45b0 100644
--- a/src/infos/abstractEC.jl
+++ b/src/infos/abstractEC.jl
@@ -3,7 +3,16 @@
 """
 module AbstractEC
 export AbstractECInfo
+export AbstractDeterminant
 
 abstract type AbstractECInfo end
 
+"""
+    AbstractDeterminant
+
+Abstract type for determinants with alpha and beta occupation patterns.
+Concrete implementations should have `alpha` and `beta` fields.
+"""
+abstract type AbstractDeterminant end
+
 end #module
\ No newline at end of file
diff --git a/src/infos/ecdump.jl b/src/infos/ecdump.jl
deleted file mode 100644
index aa2887a3..00000000
--- a/src/infos/ecdump.jl
+++ /dev/null
@@ -1,179 +0,0 @@
-"""
-    open_dump(EC::ECInfo)
-
-Open the HDF5 file for the ECInfo object.
-Usually the file is open all the time...
-"""
-function open_dump(EC::ECInfo)
-  open_dump(EC.dump)
-end
-
-function open_dump(dump::ECDump) 
-  dump.file = h5open(dump.filename, "r+")["EC"]
-end
-
-"""
-    close_dump(EC::ECInfo)
-
-Close the HDF5 file for the ECInfo object.
-"""
-function close_dump(EC::ECInfo)
-  close_dump(EC.dump)
-end
-
-function close_dump(dump::ECDump)
-  close(HDF5.file(dump.file))
-end
-
-
-"""
-    checkndump_system(EC::ECInfo; path::AbstractString="current", fcidump="")
-
-Dump the system to the HDF5 file for the ECInfo object. 
-`path` is the path in the HDF5 file where the system is stored.
-`fcidump` is the path to the fcidump file.
-"""
-function checkndump_system(EC::ECInfo; path::AbstractString="current", fcidump="")
-  if haskey(EC.dump.file, path)
-    file = EC.dump.file[path]
-  else
-    file = create_group(EC.dump.file, path)
-  end
-  same_system, same_fcidump = check_system(EC; file, fcidump)
-  if !same_system || !same_fcidump
-    dump_system(EC; file, fcidump)
-  end
-  return same_system, same_fcidump
-end
-
-"""
-    check_system(EC::ECInfo; file::HDF5.Group=EC.dump.file, fcidump="")
-
-Check if the system in the HDF5 file is the same as the one in the ECInfo object.
-`file` is the HDF5 file where the system is stored.
-`fcidump` is the path to the fcidump file.
-"""
-function check_system(EC::ECInfo; file::HDF5.Group=EC.dump.file, fcidump="")
-  same_system = false
-  same_fcidump = false
-  if haskey(file, "system")
-    sysfile = file["system"]
-    sys = fetch_geometry(sysfile)
-    same_system = sys ≈ EC.system
-    if haskey(sysfile, "fcidump")
-      fcidump_old = read(sysfile["fcidump"])
-      same_fcidump = (fcidump == "" || isnothing(fcidump)) || (fcidump == fcidump_old)
-    else
-      same_fcidump = (fcidump == "" || isnothing(fcidump))
-    end
-  end
-  return same_system, same_fcidump
-end
-
-"""
-    dump_system(EC::ECInfo; path::AbstractString="", file::HDF5.Group=EC.dump.file, fcidump="")
-
-Dump the system to the HDF5 file for the ECInfo object.
-`path` is the path in the HDF5 file where the system is stored.
-`fcidump` is the path to the fcidump file.
-"""
-function dump_system(EC::ECInfo; path::AbstractString="", file::HDF5.Group=EC.dump.file, fcidump="")
-  h5file = (path == "") ? file : file[path]
-  if haskey(h5file, "system")
-    delete_object(file, "system")
-  end
-  sysfile = create_group(h5file, "system")
-  dump_geometry(EC; file=sysfile)
-  dump_options(EC; file=sysfile)
-  if fcidump != "" && !isnothing(fcidump)
-    sysfile["fcidump"] = fcidump
-  end
-end
-
-function dump_geometry(EC::ECInfo; path::AbstractString="", file::HDF5.Group=EC.dump.file)
-  h5file = (path == "") ? file : file[path]
-  geom = create_group(h5file, "geometry", track_order=true)
-  natom = 0
-  for at in EC.system
-    natom += 1
-    dump_atomcentre(geom, at, natom)
-  end
-end
-
-function dump_atomcentre(file::HDF5.Group, at::ACentre, natom::Int)
-  atom = create_group(file, lpad(natom, 3, '0')*":$(atomic_centre_label(at))")
-  write(atom, "position", Vector(atomic_position(at)))
-  basis = create_group(atom, "basis")
-  dump_basis(basis, at.basis)
-end
-
-function fetch_geometry(file::HDF5.Group)
-  geom = file["geometry"]
-  atoms = ACentre[]
-  for key in keys(geom)
-    at = fetch_atomcentre(geom[key], key)
-    push!(atoms, at)
-  end
-  return MSystem(atoms)
-end
-
-function fetch_atomcentre(file::HDF5.Group, key::String)
-  iatom, label = parse_atomlabel(key)
-  pos = read(file["position"])
-  @assert length(pos) == 3 "Invalid position for atom $key"
-  basis = fetch_basis(file["basis"])
-  return ACentre(label, pos[1], pos[2], pos[3], basis)
-end
-
-function parse_atomlabel(atomlabel::String)
-    parts = split(atomlabel, ":", limit=2)
-    if length(parts) != 2
-        error("Invalid key format: $atomlabel. Expected format like '001:He'")
-    end
-    iatom = parse(Int, parts[1])
-    return iatom, parts[2]
-end
-
-function fetch_basis(file::HDF5.Group)
-  basis = Dict{String,String}()
-  for key in keys(file)
-    basis[key] = read(file[key])
-  end
-  return basis
-end
-
-function dump_options(EC::ECInfo; path::AbstractString="", file::HDF5.Group=EC.dump.file)
-  h5file = (path == "") ? file : file[path]
-  # namedtuple from Options
-  opts = get_options(EC.options)
-  # dump to HDF5
-  options2hdf5(h5file, opts)
-end
-
-function dump_basis(file::HDF5.Group, basis::Dict)
-  dict2hdf5(file, basis)
-end
-
-function options2hdf5(file::HDF5.Group, opts::NamedTuple)
-  dict2hdf5(file, opts)
-end
-
-function dict2hdf5(file::HDF5.Group, dict::Union{Dict,NamedTuple})
-  for (key,value) in pairs(dict)
-    dict2hdf5(file, string(key), value)
-  end
-end
-
-function dict2hdf5(file::HDF5.Group, key::String, value::Union{Dict,NamedTuple})
-  group = create_group(file, key)
-  dict2hdf5(group, value)
-end
-
-function dict2hdf5(file::HDF5.Group, key::String, value)
-  write(file, key, value)
-end
-
-function dict2hdf5(file::HDF5.Group, key::String, value::Symbol)
-  write(file, key, string(value))
-  attrs(file[key])["type"] = "Symbol"
-end
\ No newline at end of file
diff --git a/src/infos/ecinfos.jl b/src/infos/ecinfos.jl
index efe3b04f..134235d9 100644
--- a/src/infos/ecinfos.jl
+++ b/src/infos/ecinfos.jl
@@ -1,6 +1,5 @@
 """ Various global infos """
 module ECInfos
-using HDF5
 using Dates
 using DocStringExtensions
 using ..ElemCo.VersionInfo
@@ -19,7 +18,8 @@ export fullfilename, file_exists, add_file!, copy_file!
 export delete_file!, delete_files!, delete_temporary_files!
 export file_description
 export isalphaspin, space4spin, spin4space, flipspin
-export get_options
+export get_options, with_local_options
+export FCIOptions, CIPHIOptions
 
 include("options.jl")
 
@@ -41,59 +41,6 @@ function get_options(opt)
   return NamedTuple(key =>getfield(opt, key) for key ∈ propertynames(opt))
 end
 
-mutable struct ECDump
-  """ file name of the HDF5 dump. """
-  filename::String
-  """ an HDF5 file with calculation information (for restarts etc). 
-  The structure of the HDF5 file is as follows (with `track_order=true`):
-```
-/EC
-  /Molecule1
-    <name>
-    <geometry>
-    /BasisSet1
-      <basis set information>
-      /State1
-        <number of electrons>
-        <spin multiplicity>
-        <occupation (alpha/beta)>
-        <MO coefficients>
-        <list of frozen orbitals>
-        <CC amplitudes>
-        <other information>
-      /State2
-      ...
-    /BasisSet2
-    ...
-  /Molecule2
-    ...
-```
-  """
-  file::HDF5.Group
-  function ECDump(filename::AbstractString)
-    return new(filename, create_empty_dump(filename))
-  end
-end
-
-"""
-    create_empty_dump(filename::AbstractString)
-
-  Create an empty HDF5 dump file with the given `filename` and information about the package.
-
-  Returns an "EC" group in HDF5 file.
-"""
-function create_empty_dump(filename)
-  file = h5open(filename, "w")
-  g = create_group(file, "EC", track_order=true)
-  g["version"] = version()
-  g["git_hash"] = git_hash()
-  g["julia"] = "$VERSION"
-  g["hostname"] = gethostname()
-  g["scratch"] = tempdir()
-  g["date"] = Dates.format(now(), "yyyy-mm-dd HH:MM:SS")
-  return file["EC"]
-end
-
 """
     ECInfo
 
@@ -114,8 +61,6 @@ end
   system::MSystem = MSystem()
   """ fcidump. """
   fd::TFDump = TFDump()
-  """ dump with calculation information (for restarts etc). """
-  dump::ECDump = ECDump(joinpath(scr,"ec.h5"))
   """ information about (temporary) files. 
   The naming convention is: `prefix`_ + `name` (+extension `EC.ext` added automatically).
   `prefix` can be:
@@ -172,7 +117,7 @@ end
   Setup EC.space from fcidump EC.fd.
 """
 function setup_space_fd!(EC::ECInfo; verbose=true)
-  @assert fd_exists(EC.fd) "EC.fd is not set up!"
+  @assert !isempty(EC.fd) "EC.fd is not set up!"
   nelec = EC.options.wf.nelec
   npositron = EC.options.wf.npositron
   charge = EC.options.wf.charge
@@ -200,7 +145,7 @@ end
   Setup EC.space from molecular system EC.system.
 """
 function setup_space_system!(EC::ECInfo; verbose=true)
-  @assert system_exists(EC.system) "EC.system is not set up!"
+  @assert !isempty(EC.system) "EC.system is not set up!"
   nelec = EC.options.wf.nelec
   charge = EC.options.wf.charge
   ms2 = EC.options.wf.ms2
@@ -753,9 +698,10 @@ end
 function symorb2orb(symorb::AbstractString, symoffset::Vector{Int})
   if occursin(".",symorb)
     orb, sym = filter(!isempty, split(symorb,'.'))
-    @assert(parse(Int,sym) <= length(symoffset),"Symmetry label $sym larger than maximum of orbsym vector.")
+    isym = parse(Int,sym)
+    @assert(isym <= length(symoffset),"Symmetry label larger than maximum of orbsym vector.")
     orb = parse(Int,orb)
-    orb += symoffset[parse(Int,sym)]
+    orb += symoffset[isym]
     return orb
   else
     return parse(Int,symorb)
@@ -802,7 +748,42 @@ function get_occvirt(occas::String, occbs::String, norb::Int, nelec::Int;
   return occa, virta, occb, virtb
 end
 
+"""
+    with_local_options(f::Function, EC::ECInfo, local_opts::NamedTuple)
+
+Execute function `f` with local options applied, then restore original options.
 
-include("ecdump.jl")
+The `local_opts` is a `NamedTuple` where keys are option category names 
+(e.g., `wf`, `cc`, `scf`) and values are `NamedTuple`s of option key-value pairs.
+
+# Example
+```julia
+with_local_options(EC, (wf=(charge=-1, ms2=1), cc=(maxit=30,))) do
+  ccdriver(EC, "ccsd")
+end
+```
+"""
+function with_local_options(f::Function, EC::ECInfo, local_opts::NamedTuple)
+  saved_opts = deepcopy(EC.options)
+  try
+    for (opt_name, opt_kwargs) in pairs(local_opts)
+      if hasproperty(EC.options, opt_name)
+        opt_obj = getfield(EC.options, opt_name)
+        for (key, value) in pairs(opt_kwargs)
+          if hasproperty(opt_obj, key)
+            setproperty!(opt_obj, key, value)
+          else
+            error("Invalid option '$key' for '$opt_name'")
+          end
+        end
+      else
+        error("Unknown option category: $opt_name")
+      end
+    end
+    return f()
+  finally
+    EC.options = saved_opts
+  end
+end
 
 end #module
diff --git a/src/infos/ecmethods.jl b/src/infos/ecmethods.jl
index 41bbf6c4..b3941469 100644
--- a/src/infos/ecmethods.jl
+++ b/src/infos/ecmethods.jl
@@ -10,7 +10,7 @@ export has_suffix, set_suffix!
 
 const ExcLevels = "SDTQP"
 
-const Prefix4Methods = String["EOM-","SVD-","2D-","FRS-","FRT-","Λ","U","R","QV-"]
+const Prefix4Methods = String["EOM-","SVD-","2D-","FRS-","FRT-","Λ","U","R","O","QV-","SOS-"]
 const Suffix4Methods = String[]
 
 """
@@ -23,7 +23,7 @@ $(FIELDS)
 mutable struct ECMethod
   """theory level: `"MP"`, `"CC"`, `"DC"`."""
   theory::String
-  """prefix of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`, `"QV"`."""
+  """prefix of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`, `"O"`, `"QV"`."""
   prefix::Vector{String}
   """suffix of the methods."""
   suffix::Vector{String}
@@ -48,9 +48,6 @@ mutable struct ECMethod
     ipos = 1
     # check for prefix
     prefix, ipos = check_specs(Mname, ipos, Prefix4Methods)
-    if "EOM" ∈ prefix
-      error("EOM methods not implemented!")
-    end
     # if pure PT: all excitation levels are perturbative, otherwise only the highest
     pure_PT = false
     if substr(Mname, ipos, 2) == "CC"
@@ -130,18 +127,22 @@ end
   and the final position after specs.
 """
 function check_specs(mname::AbstractString, pos::Int, specs::Vector{String})
-  matches = []
-  for spec in specs
-    if length(mname)-pos+1 >= length(spec)
-      if substr(mname, pos, length(spec)) == spec
-        if length(spec) > 2 && last(spec) == '-'
-          push!(matches, substr(spec,1,length(spec)-1))
-        elseif length(spec) > 2 && first(spec) == '-'
-          push!(matches, substr(spec,2))
-        else
-          push!(matches, spec)
+  matches = String[]
+  nmatches_before = -1
+  while length(matches) != nmatches_before
+    nmatches_before = length(matches)
+    for spec in specs
+      if length(mname)-pos+1 >= length(spec)
+        if substr(mname, pos, length(spec)) == spec
+          if length(spec) > 2 && last(spec) == '-'
+            push!(matches, substr(spec,1,length(spec)-1))
+          elseif length(spec) > 2 && first(spec) == '-'
+            push!(matches, substr(spec,2))
+          else
+            push!(matches, spec)
+          end
+          pos += length(spec)
         end
-        pos += length(spec)
       end
     end
   end
diff --git a/src/infos/options.jl b/src/infos/options.jl
index f8155828..42d60b5e 100644
--- a/src/infos/options.jl
+++ b/src/infos/options.jl
@@ -13,18 +13,16 @@
   nelec::Int = -1
   """`⟨0⟩` charge of the system (relative to nelec/FCIDump/neutral system!). """
   charge::Int = 0
-  """`⟨"C_Am"⟩` filename of MO coefficients. 
-  Used by all programs to read and write orbitals from/to file. """
-  orb::String = "C_Am"
+  """`⟨"wf.h5"⟩` filename for wavefunction dump (stored in TREXIO format). """
+  dump::String = "wf.h5"
+  """`⟨""⟩` filename to store the output wavefunction dump (stored in TREXIO format). If empty, `dump` will be used. """
+  store::String = ""
+  """`⟨""⟩` filename to read starting amplitudes from (TREXIO format). 
+  If empty, amplitudes are read from `dump`. If provided, amplitudes (and MOs/basis) 
+  are read from this file and projected to the current MO basis. """
+  start::String = ""
   """`⟨0⟩` Number of positrons. """
   npositron::Int = 0
-  """`⟨"e_m_pos"⟩` filename of the positron orbital energies. """
-  eps_pos::String = "e_m_pos"
-  """`⟨"C_Am_pos"⟩` filename of positron MO coefficients. 
-  Used by all programs to read and write positron orbitals from/to file. """
-  orb_pos::String = "C_Am_pos"
-  """`⟨"-left"⟩` addition to the filename for left orbitals (for biorthogonal calculations). """
-  left::String = "-left"
   """`⟨:large⟩` core type for frozen-core approximation: 
   - `:none` no frozen-core approximation, 
   - `:small` semi-core orbitals correlated, 
@@ -73,7 +71,7 @@ end
   - `:HCORE` from core Hamiltonian
   - `:SAD` from atomic densities
   - `:GWH` not implemented yet
-  - `:ORB` from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
+  - `:ORB` from previous orbitals stored in dump file [`WfOptions.dump`](@ref ECInfos.WfOptions)
   """
   guess::Symbol = :SAD
   """`⟨:HCORE⟩` positron orbital guess. Only `:HCORE` is implemented. """
@@ -157,12 +155,16 @@ end
   calc_d_vovv::Bool = false
   """`⟨false⟩` calculate dressed <vv|oo>. """
   calc_d_vvoo::Bool = false
+  """`⟨1.e-6⟩` threshold for checking Fock matrix diagonality in (T). If negative, no check is performed. """
+  fock_diag_thr::Float64 = 1.e-6
   """`⟨true⟩` use density fitting in SVD-DC-CCSDT instead of the integral decomposition. """
   usedf::Bool = true
   """`⟨true⟩` use Cholesky decomposition in SVD-DC-CCSDT instead of SVD in the integral decomposition. """
   usecholesky::Bool = true
   """`⟨false⟩` calculate (T) for decomposition. """
   calc_t3_for_decomposition::Bool = false
+  """`⟨false⟩` skip (T) calculation in SVD-DC-CCSDT. """
+  skip_pert_t::Bool = false
   """`⟨true⟩` project out the T^iii contribution from the density matrix in decomposition in SVD-DC-CCSDT. """
   project_t3iii::Bool = true
   """`⟨false⟩` calculated ``V_{aX}^{iL}`` in SVD-DC-CCSDT using a projection to the X space as
@@ -206,6 +208,8 @@ end
   mp2_osfac::Float64 = 1.2
   """`⟨0.0⟩` Factor for open-shell component in SCS-MP2. """
   mp2_ofac::Float64 = 0.0
+  """`⟨1.3⟩` Factor for opposite-spin component in SOS-MP2. """
+  mp2_sosfac::Float64 = 1.3
   """`⟨1.13⟩` Factor for same-spin component in SCS-CCSD. """
   ccsd_ssfac::Float64 = 1.13
   """`⟨1.27⟩` Factor for opposite-spin component in SCS-CCSD. """
@@ -220,6 +224,146 @@ end
   dcsd_ofac::Float64 = 0.15
   """`⟨false⟩` ignore various errors in sanity checks. """
   ignore_error::Bool = false
+  """`⟨false⟩` keep the orbitals after rotations over iterations of orbital optimizations in the OQV-CCD/DCD."""
+  keepOQVorbitals::Bool = false
+end
+
+"""
+  Option for FCI calculations.
+
+  $(TYPEDFIELDS)
+"""
+@kwdef mutable struct FCIOptions
+  """`⟨50⟩` Maximum number of iterations """
+  max_iter::Int = 50
+  """`⟨0.1⟩` Level shift to improve convergence """
+  shift::Float64 = 0.1
+  """`⟨1e-8⟩` Convergence tolerance for energy """
+  conv_tol::Float64 = 1e-8
+  """`⟨1e-6⟩` Convergence tolerance for residual norm """
+  res_tol::Float64 = 1e-6
+  """`⟨1⟩` Number of states to compute """
+  nstates::Int = 1
+  """`⟨2⟩` Number of guess vectors to use """
+  n_guess::Int = 2
+  """`⟨10⟩` Maximum subspace size for Davidson diagonalization """
+  subspace_size::Int = 10
+  """`⟨true⟩` Compute 1-RDMs after convergence """
+  compute_rdms::Bool = true
+  """`⟨false⟩` Compute 2-RDM after convergence """
+  compute_2rdm::Bool = false
+  """`⟨true⟩` Use projected Jacobi-Davidson correction (prevents linear dependency) """
+  jacobi_davidson::Bool = true
+  """`⟨1000⟩` Maximum P-space size (typically 100-1000) """
+  max_pspace_size::Int = 1000
+  """`⟨:hybrid⟩` Selection method for P-space generation (:hybrid, :excitation, :energy, :ciphi) """
+  pspace_selection_method::Symbol = :hybrid
+  """`⟨4⟩` Maximum excitation level from HF reference (0=HF, 1=S, 2=SD, etc.) """
+  max_pspace_excitation::Int = 4
+  """`⟨5.0⟩` Energy cutoff for determinant inclusion """
+  pspace_energy_threshold::Float64 = 5.0
+  """`⟨1e-3⟩` CIPHI selection threshold (epsilon_h) for P-space generation """
+  pspace_ciphi_epsilon::Float64 = 1e-3
+  """`⟨1⟩` Level of printed output (0=none, 1=some, 2=detailed) """
+  print_level::Int = 1
+  """`⟨1e-12⟩` Threshold for neglecting small Hamiltonian (etc) elements"""
+  thr_negligible::Float64 = 1e-12
+end
+
+"""
+  Option for CIΦ (CIPHI) calculations - Selected CI via Perturbation, Heat-Bath and Iterations.
+
+  $(TYPEDFIELDS)
+"""
+@kwdef mutable struct CIPHIOptions
+  """`⟨1_000_000⟩` Target (i.e., maximum) number of determinants to select """
+  target_selection::Int = 1_000_000
+  """`⟨3e-4⟩` Selection threshold """
+  epsilon::Float64 = 3e-4
+  """`⟨epsilon/10⟩` CIPHI selection threshold. Note that a smaller value improves also the quality of the PT2 correction. """
+  epsilon_h::Float64 = -1.0
+  """`⟨epsilon_h⟩` instantaneous PT selection threshold. """
+  epsilon_c::Float64 = -1.0
+  """`⟨epsilon⟩` CIPSI selection threshold """
+  epsilon_p::Float64 = -1.0
+  """`⟨1e-6⟩` Energy convergence threshold """
+  tol::Float64 = 1e-6
+  """`⟨1e-6⟩` Convergence tolerance for residual norm """
+  res_tol::Float64 = 1e-6
+  """`⟨50⟩` Maximum CIPHI iterations """
+  max_iter::Int = 50
+  """`⟨0.1⟩` Level shift to improve convergence """
+  shift::Float64 = 0.1
+  """`⟨true⟩` Print iteration details """
+  verbose::Bool = true
+  """`⟨true⟩` Compute PT2 perturbative correction """
+  compute_pt2::Bool = true
+  """`⟨1e-6⟩` Threshold for PT2 contributions """
+  epsilon_pt2::Float64 = 1e-6
+  """`⟨epsilon_pt2/2⟩` Threshold for instantaneous PT2 contributions """
+  epsilon_pt2_c::Float64 = -1.0
+  """`⟨true⟩` Sort determinants by absolute value of coefficients before computing PT2 correction """
+  sort4pt2::Bool = true
+  """`⟨1e-10⟩` Small value added to denominators in PT2 to avoid divergences """
+  pt2_shift::Float64 = 1e-10
+  """`⟨false⟩` Use uncontracted MP2 instead of EN2 """
+  use_mp2::Bool = false
+  """`⟨false⟩` Use renormalized PT2 correction: `E_PT2 → E_PT2 / (1 + T2^2)` with `T2` being the PT2 amplitudes. """
+  renorm_pt2::Bool = false
+  """`⟨1⟩` Number of states to compute (default: 1 = ground state only) """
+  nstates::Int = 1
+  """`⟨2⟩` Number of steps in the iterative CIPHI selection (if > 1, the selection process is repeated after convergence)"""
+  nsteps::Int = 2
+  """`⟨true⟩` Use small-space Hamiltonian for initial guess """
+  use_small_space_guess::Bool = true
+  """`⟨0⟩` Size of small space (0 = auto: max(100, target÷10, 5*n_roots)) """
+  small_space_size::Int = 0
+  """`⟨:hybrid⟩` Selection method: :hybrid (energy + excitation) """
+  small_space_method::Symbol = :hybrid
+  """`⟨1⟩` Level of printed output (0=none, 1=some, 2=detailed) """
+  print_level::Int = 1
+  """`⟨false⟩` Skip variational CIPHI iterations and only compute PT2 correction (use with restart) """
+  pt2_only::Bool = false
+  """`⟨1e-10⟩` Threshold for neglecting small Hamiltonian (etc) elements"""
+  thr_negligible::Float64 = 1e-10
+end
+
+"""
+  Options for excited states calculation.
+
+  $(TYPEDFIELDS)
+"""
+@kwdef mutable struct EomOptions
+  """`⟨1.e-6⟩` convergence threshold. """
+  thr::Float64 = 1.e-6
+  """`⟨1⟩` number of states to calculate. """
+  nstates::Int = 1
+  """`⟨50⟩` maximum number of iterations. """
+  maxit::Int = 50
+  """`⟨0.0⟩` level shift for the Davidson algorithm. """
+  shift::Float64 = 0.0
+  """`⟨"eigenvectors"⟩` main part of filename for start eigenvectors. 
+      For example, the singles eigenvectors for state 2 are read from `start*"_1^2"`. """
+  start::String = "eigenvectors"
+  """`⟨"eigenvectors"⟩` main part of filename to save eigenvectors.
+      For example, the singles eigenvectors for state 2 are saved to `save*"_1^2"`. """
+  save::String = "eigenvectors"
+  """`⟨1.e-5⟩` amplitude decomposition threshold. """
+  ampsvdtol::Float64 = 1.e-5
+  """`⟨6⟩` Choice how excited state SVD basis is generated. Default is decomposition of full U2. """
+  svd_space_option::Int = 6
+end
+
+"""
+  Options for Laplace quadrature.
+
+  $(TYPEDFIELDS)
+"""
+@kwdef mutable struct LaplaceOptions
+  """`⟨8⟩` number of Laplace quadrature points. """
+  npoints::Int = 8
+  """`⟨:minimax⟩` algorithm for Laplace quadrature points. (`:minimax` or `:simplex`) """
+  algo::Symbol = :minimax
 end
 
 """ 
@@ -252,6 +396,12 @@ end
   cartesian::Bool = false
   """`⟨1000⟩` target batch length for the integral transformation. """
   target_batch_length::Int = 1000
+  """`⟨false⟩` use fallback basis sets (in case of missing basis sets). """
+  use_fallback_basis::Bool = false
+  """`⟨true⟩` sanity check of the fit basis (i.e., that it's not an AO basis)"""
+  check_fit_basis::Bool = true
+  """`⟨true⟩` split independent angular shells (important for efficiency). """
+  split_ashells::Bool = true
 end
 
 """ 
@@ -291,6 +441,8 @@ end
 @kwdef mutable struct DavidsonOptions
   """`⟨10⟩` maximum number of Davidson vectors per state. """
   maxdav::Int = 10
+  """`⟨true⟩` use overlap in hermitian Davidson. """
+  use_overlap::Bool = true
 end
 
 
@@ -320,10 +472,18 @@ end
   int::IntOptions = IntOptions()
   """ Coupled-Cluster options ([`CcOptions`](@ref)). """
   cc::CcOptions = CcOptions()
+  """ EOM options ([`EomOptions`](@ref)). """
+  eom::EomOptions = EomOptions()
+  """ FCI options ([`FCIOptions`](@ref)). """
+  fci::FCIOptions = FCIOptions()
+  """ CIPHI options ([`CIPHIOptions`](@ref)). """
+  ciphi::CIPHIOptions = CIPHIOptions()
   """ DMRG options ([`DmrgOptions`](@ref)). """
   dmrg::DmrgOptions = DmrgOptions()
   """ Cholesky options ([`CholeskyOptions`](@ref)). """
   cholesky::CholeskyOptions = CholeskyOptions()
+  """ Laplace options ([`LaplaceOptions`](@ref)). """
+  laplace::LaplaceOptions = LaplaceOptions()
   """ DIIS options ([`DiisOptions`](@ref)). """
   diis::DiisOptions = DiisOptions()
   """ Davidson options ([`DavidsonOptions`](@ref)). """
diff --git a/src/integrals/decomptools.jl b/src/integrals/decomptools.jl
index 4b228b41..14291f09 100644
--- a/src/integrals/decomptools.jl
+++ b/src/integrals/decomptools.jl
@@ -60,7 +60,7 @@ end
 function calc_df_integrals(EC::ECInfo)
   space_save = save_space(EC)
   setup_space_system!(EC; verbose=false)
-  cMO = load_orbitals(EC, EC.options.wf.orb)
+  cMO = load_orbitals(EC)
   freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc; verbose=false)
   freeze_nvirt!(EC, EC.options.wf.freeze_nvirt; verbose=false)
   # correlated MOs
diff --git a/src/integrals/dfdump.jl b/src/integrals/dfdump.jl
index d5522bd4..2ce7c568 100644
--- a/src/integrals/dfdump.jl
+++ b/src/integrals/dfdump.jl
@@ -68,7 +68,8 @@ function generate_integrals(EC::ECInfo, fdump::TFDump, cMO::Matrix, full_spaces)
         Iq = uppertriangular_range(s)
         v!Lmm_q = @mview Lmm[:,:,q]
         v!Lmm_s = @mview Lmm[:,:,s]
-        @mtensor int2[:,:,Iq][p,r,q] = v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
+        v!int2 = @mview int2[:,:,Iq]
+        @mtensor v!int2[p,r,q] = v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
       end
     else
       for s = 1:norbs
@@ -76,7 +77,8 @@ function generate_integrals(EC::ECInfo, fdump::TFDump, cMO::Matrix, full_spaces)
         Iq = uppertriangular_range(s)
         v!Lmm_q = @mview Lmm[:,:,q]
         v!Lmm_s = @mview Lmm[:,:,s]
-        @mtensor int2[:,:,Iq][p,r,q] += v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
+        v!int2 = @mview int2[:,:,Iq]
+        @mtensor v!int2[p,r,q] += v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
       end
     end
     drop!(buf, Lmm, mAL)
@@ -174,29 +176,35 @@ function generate_integrals(EC::ECInfo, fdump::TFDump, cMO::SpinMatrix, full_spa
     if first
       for s = 1:norbs
         q = 1:s # only upper triangle
-        LMM_s = @view LMM[:,:,s]
-        LMM_q = @view LMM[:,:,q]
-        Lmm_s = @view Lmm[:,:,s]
-        Lmm_q = @view Lmm[:,:,q]
+        v!LMM_s = @mview LMM[:,:,s]
+        v!LMM_q = @mview LMM[:,:,q]
+        v!Lmm_s = @mview Lmm[:,:,s]
+        v!Lmm_q = @mview Lmm[:,:,q]
         Iq = uppertriangular_range(s)
+        v!int2ab = @mview int2ab[:,:,:,s]
+        v!int2aa = @mview int2aa[:,:,Iq]
+        v!int2bb = @mview int2bb[:,:,Iq]
         @mtensor begin
-          int2ab[:,:,:,s][p,r,q] = Lmm[L,p,q] * LMM_s[L,r]
-          int2aa[:,:,Iq][p,r,q] = Lmm_q[L,p,q] * Lmm_s[L,r]
-          int2bb[:,:,Iq][p,r,q] = LMM_q[L,p,q] * LMM_s[L,r]
+          v!int2ab[p,r,q] = Lmm[L,p,q] * v!LMM_s[L,r]
+          v!int2aa[p,r,q] = v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
+          v!int2bb[p,r,q] = v!LMM_q[L,p,q] * v!LMM_s[L,r]
         end
       end
     else
       for s = 1:norbs
         q = 1:s # only upper triangle
-        LMM_s = @view LMM[:,:,s]
-        LMM_q = @view LMM[:,:,q]
-        Lmm_s = @view Lmm[:,:,s]
-        Lmm_q = @view Lmm[:,:,q]
+        v!LMM_s = @mview LMM[:,:,s]
+        v!LMM_q = @mview LMM[:,:,q]
+        v!Lmm_s = @mview Lmm[:,:,s]
+        v!Lmm_q = @mview Lmm[:,:,q]
         Iq = uppertriangular_range(s)
+        v!int2ab = @mview int2ab[:,:,:,s]
+        v!int2aa = @mview int2aa[:,:,Iq]
+        v!int2bb = @mview int2bb[:,:,Iq]
         @mtensor begin
-          int2ab[:,:,:,s][p,r,q] += Lmm[L,p,q] * LMM_s[L,r]
-          int2aa[:,:,Iq][p,r,q] += Lmm_q[L,p,q] * Lmm_s[L,r]
-          int2bb[:,:,Iq][p,r,q] += LMM_q[L,p,q] * LMM_s[L,r]
+          v!int2ab[p,r,q] += Lmm[L,p,q] * v!LMM_s[L,r]
+          v!int2aa[p,r,q] += v!Lmm_q[L,p,q] * v!Lmm_s[L,r]
+          v!int2bb[p,r,q] += v!LMM_q[L,p,q] * v!LMM_s[L,r]
         end
       end
     end
@@ -290,7 +298,7 @@ function dfdump(EC::ECInfo)
   restore_space!(EC, space_save)
   if length(dumpfile) > 0
     println("writing fcidump $dumpfile")
-    write_fcidump(fdump, dumpfile, -1.0)  
+    write_fcidump(fdump, dumpfile; tol=-1.0)  
   else
     EC.fd = fdump
   end
diff --git a/src/integrals/dftools.jl b/src/integrals/dftools.jl
index 16970e37..4e215aea 100644
--- a/src/integrals/dftools.jl
+++ b/src/integrals/dftools.jl
@@ -145,7 +145,7 @@ end
   Return reference energy (calculated using `jkfit` fitting basis).
 """
 function generate_DF_integrals(EC::ECInfo, cMO::SpinMatrix; save3idx=true)
-  if !system_exists(EC.system)
+  if isempty(EC.system)
     error("Molecular system not specified!")
   end
   # calculate fock matrix in AO basis (integral direct)
@@ -165,7 +165,7 @@ end
   Return reference energy.
 """
 function generate_DF_Fock(EC::ECInfo, cMO::SpinMatrix; check_diagonal=false)
-  if !system_exists(EC.system)
+  if isempty(EC.system)
     error("Molecular system not specified!")
   end
   occα = EC.space['o']
@@ -201,7 +201,7 @@ function generate_DF_Fock(EC::ECInfo, cMO::SpinMatrix; check_diagonal=false)
       maxoff = maximum(abs, fock_MO - Diagonal(fock_MO))
       if maxoff > 1e-8
         if EC.options.wf.ignore_error
-          warn("The largest off-diagonal element of fock matrix is $maxoff > 1e-8")
+          warnerror("The largest off-diagonal element of fock matrix is $maxoff > 1e-8")
         else
           error("The largest off-diagonal element of fock matrix is $maxoff > 1e-8 
           The error can be ignored by setting wf,ignore_error=true.")
diff --git a/src/integrals/dump.jl b/src/integrals/dump.jl
index 9487b6eb..1619c694 100644
--- a/src/integrals/dump.jl
+++ b/src/integrals/dump.jl
@@ -5,13 +5,16 @@ Individual arrays of integrals can also be in *.npy format
 module FciDumps
 
 using DocStringExtensions
-using TensorOperations
 using Printf
+using NPZ
+using Buffers
+using ..ElemCo.Utils
 using ..ElemCo.MNPY
+using ..ElemCo.MTensorOperations
 using ..ElemCo.QMTensors
 
 export FDump, TFDump, QFDump 
-export fd_exists, read_fcidump, write_fcidump, transform_fcidump
+export fd_origin, fd_ismodified, read_fcidump, write_fcidump, transform_fcidump!
 export headvar, headvars, integ1, integ2, integ2_ss, integ2_os, triang
 export reorder_orbs_int2, modify_header!
 export int1_npy_filename, int2_npy_filename
@@ -123,6 +126,10 @@ end
   int0::Float64 = 0.0
   """ header of fcidump file, a dictionary of arrays. """
   head::FDumpHeader = FDumpHeader()
+  """ path of the original fcidump file, empty if created from scratch. """
+  origin::String = ""
+  """`⟨false⟩` has the integrals been modified after reading? """
+  modified::Bool = false
   """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """
   uhf::Bool = false
 end
@@ -149,7 +156,7 @@ FDump(int2::Array{Float64,N}, int1::Matrix{Float64}, int0::Float64, head::FDumpH
 
   Spin-polarized fcidump
 """
-FDump(int2aa::Array{Float64,N}, int2bb::Array{Float64,N}, int2ab::Array{Float64,4}, int1a::Matrix{Float64}, int1b::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N = FDump(; int2aa, int2bb, int2ab, int1a, int1b, int0, head)
+FDump(int2aa::Array{Float64,N}, int2bb::Array{Float64,N}, int2ab::Array{Float64,4}, int1a::Matrix{Float64}, int1b::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N = FDump(; int2aa, int2bb, int2ab, int1a, int1b, int0, head, uhf=true)
 
 """
     FDump{N}(norb, nelec; ms2=0, isym=1, orbsym=[], uhf=false, simtra=false)
@@ -195,13 +202,26 @@ function modify_header!(fd::FDump, norb::Int, nelec::Int; ms2::Int=-1, isym::Int
   end
 end
 
+function Base.isempty(fd::FDump)
+  return isempty(fd.head)
+end
+
+"""
+    fd_ismodified(fd::FDump)
+
+  Return true if the object has been modified after reading
 """
-    fd_exists(fd::FDump)
+function fd_ismodified(fd::FDump)
+  return fd.modified
+end
+
+"""
+    fd_origin(fd::FDump)
 
-  Return true if the object is a non-empty FDump
+  Return the path of the original fcidump file, empty if created from scratch.
 """
-function fd_exists(fd::FDump)
-  return !isempty(fd.head)
+function fd_origin(fd::FDump)
+  return fd.origin
 end
 
 """
@@ -327,6 +347,7 @@ function read_fcidump(fcidump::String, ::Val{N}) where N
   fdf = open(fcidump)
   fd = FDump{N}()
   fd.head = read_header(fdf)
+  fd.origin = fcidump
   fd.uhf = (headvar(fd, "IUHF", Int) > 0)
   simtra = (headvar(fd, "ST", Int) > 0)
   if simtra
@@ -745,32 +766,68 @@ function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString, ::A
 end
 
 """
-    write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+    write_fcidump(fd::FDump, fcidump::String; tol=-1.0, format=:ascii)
 
   Write fcidump file.
+
+  If `tol` >= 0.0, integrals with absolute value smaller than `tol` are omitted.
+  If `format` is `:npy`, integrals are written to npy files in the same directory,
+  otherwise if `format` is `:ascii`, integrals are written to ascii fcidump file.
 """
-function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+function write_fcidump(fd::FDump, fcidump::String; tol=-1.0, format=:ascii)
   println("Write fcidump $fcidump"...)
   fdf = open(fcidump, "w")
-  write_header(fd, fdf)
-  write_integrals(fd, fdf, tol)
+  write_header(fd, fdf; npy=(format == :npy))
+  if format == :ascii
+    write_integrals(fd, fdf, tol)
+  elseif format == :npy
+    # copy integrals to npy files
+    copy2npy(fd, dirname(fcidump))
+  else
+    error("Unknown format: "*string(format))
+  end
   close(fdf)
 end
 
 """
-    write_header(fd::FDump, fdf)
+    write_header(fd::FDump, fdf; npy=false)
 
   Write header of fcidump file.
+
+  If `npy` is true, write NPY file names for integrals.
 """
-function write_header(fd::FDump, fdf)
+function write_header(fd::FDump, fdf; npy=false)
   println(fdf, "&FCI")
+  head = fd.head
+  if npy
+    if !fd.uhf
+      head["NPY2"] = ["int2.npy"]
+      head["NPY1"] = ["int1.npy"]
+    else
+      head["NPY2AA"] = ["int2aa.npy"]
+      head["NPY2BB"] = ["int2bb.npy"]
+      head["NPY2AB"] = ["int2ab.npy"]
+      head["NPY1A"] = ["int1a.npy"]
+      head["NPY1B"] = ["int1b.npy"]
+    end
+    head["ENUC"] = [fd.int0]
+  else
+    delete!(head.shead, "NPY2")
+    delete!(head.shead, "NPY1")
+    delete!(head.shead, "NPY2AA")
+    delete!(head.shead, "NPY2BB")
+    delete!(head.shead, "NPY2AB")
+    delete!(head.shead, "NPY1A")
+    delete!(head.shead, "NPY1B")
+    delete!(head.fhead, "ENUC")
+  end
   for key in FDUMP_KEYS
     val = headvar(fd, key)
     if !isnothing(val)
       println(fdf, " ", key, "=", join(val, ","), ",")
     end
   end
-  for (key,val) in fd.head
+  for (key,val) in head
     if key in FDUMP_KEYS
       continue
     end
@@ -831,14 +888,14 @@ end
 """
 function write_integrals2(int2::Array{Float64,3}, fdf, tol, simtra)
   write_integrals2_ = simtra ? write_integrals2_simtra : write_integrals2_normal
-  inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular_index(r,s))
-  indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular_index(s,r))
+  inds(p,q,r,s) = CartesianIndex(p,q,uppertriangular_index(r,s))
+  indslow(p,q,r,s) = CartesianIndex(q,p,uppertriangular_index(s,r))
   write_integrals2_(int2, inds, indslow, fdf, tol)
 end
 
 function write_integrals2(int2::Array{Float64,4}, fdf, tol, simtra)
   write_integrals2_ = simtra ? write_integrals2_simtra : write_integrals2_normal
-  inds = (p,q,r,s) -> CartesianIndex(p,q,r,s)
+  inds(p,q,r,s) = CartesianIndex(p,q,r,s)
   write_integrals2_(int2, inds, inds, fdf, tol)
 end
 
@@ -958,16 +1015,37 @@ function write_integrals1(int1, fdf, tol, simtra)
   end
 end
 
+"""
+    copy2npy(fd::FDump, dir::AbstractString)
+
+  Copy integrals to npy files in `dir`.
+"""
+function copy2npy(fd::FDump, dir::AbstractString)
+  println("Copy integrals to npy files in $dir")
+  if !isdir(dir)
+    mkpath(dir)
+  end
+  if !fd.uhf
+    npzwrite(joinpath(dir,"int2.npy"), fd.int2)
+    npzwrite(joinpath(dir,"int1.npy"), fd.int1)
+  else
+    npzwrite(joinpath(dir,"int2aa.npy"), fd.int2aa)
+    npzwrite(joinpath(dir,"int2bb.npy"), fd.int2bb)
+    npzwrite(joinpath(dir,"int2ab.npy"), fd.int2ab)
+    npzwrite(joinpath(dir,"int1a.npy"), fd.int1a)
+    npzwrite(joinpath(dir,"int1b.npy"), fd.int1b)
+  end
+end
+
 """ 
-    transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray)
+    transform_fcidump!(fd::FDump, Tl::SpinMatrix, Tr::SpinMatrix)
 
   Transform integrals to new basis using Tl and Tr transformation matrices. 
-  For UHF fcidump, Tl and Tr are arrays of matrices for α and β spin.
-  If Tl and Tr are arrays of arrays, then the function transforms rhf fcidump to uhf fcidump.
+  If Tl and Tr are unrestricted, then the function transforms rhf fcidump to uhf fcidump.
 """
-function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) 
+function transform_fcidump!(fd::FDump{N}, Tl::SpinMatrix, Tr::SpinMatrix) where N
   println("Transform integrals...")
-  if length(Tl) == 2 && typeof(Tl[1]) <: AbstractArray
+  if !is_restricted(Tl) || !is_restricted(Tr)
     genuhfdump = true
   else
     genuhfdump = false
@@ -986,14 +1064,15 @@ function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray)
     fd.int2ab = transform_int2_Q(fd.int2, Tl[1], Tl[2], Tr[1], Tr[2])
     fd.int1a = transform_int1(fd.int1, Tl[1], Tr[1])
     fd.int1b = transform_int1(fd.int1, Tl[2], Tr[2])
-    fd.int2 = zeros(fill(0,ndims(fd.int2))...)
+    fd.int2 = zeros(ntuple(i->0, Val(N)))
     fd.int1 = zeros(0,0)
     fd.head["IUHF"] = [1]
     fd.uhf = true
   else
-    fd.int2 = transform_int2(fd.int2, Tl, Tl, Tr, Tr)
-    fd.int1 = transform_int1(fd.int1, Tl, Tr)
+    fd.int2 = transform_int2(fd.int2, Tl[1], Tl[1], Tr[1], Tr[1])
+    fd.int1 = transform_int1(fd.int1, Tl[1], Tr[1])
   end
+  fd.modified = true
 end
 
 """
@@ -1011,23 +1090,44 @@ function transform_int2(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::Abstract
   norb = size(int2,1)
   int2t = zeros(norb,norb,norb*(norb+1)÷2)
   int_3i = zeros(norb,norb,norb)
+  @buffer buf(2*norb*norb*norb) begin
   for s = 1:norb
     rs = strict_uppertriangular_range(s)
     rrange = 1:s-1
-    if length(rs) > 0
-      @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
+    lenrs = length(rs)
+    if lenrs > 0
+      v!int2 = @mview int2[:,:,rs]
+      v!Tr = @mview Tr[rrange,:]
+      intb1 = alloc!(buf, norb, norb, lenrs)
+      intb2 = alloc!(buf, norb, norb, lenrs)
+      @mtensor intb1[p,q',r'] = v!int2[p',q',r'] * Tl[p',p]
+      @mtensor intb2[p,q,r'] = intb1[p,q',r'] * Tl2[q',q]
+      @mtensor int_3i[p,q,r] = intb2[p,q,r'] * v!Tr[r',r]
+      reset!(buf)
     end
     # contribution from the diagonal <p'q'|s's'> 
     ss = uppertriangular_index(s, s)
-    @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
+    v!int2 = @mview int2[:,:,ss]
+    intb1 = alloc!(buf, norb, norb)
+    intb2 = alloc!(buf, norb, norb)
+    @mtensor intb1[p,q'] = 0.5 * v!int2[p',q'] * Tl[p',p]
+    @mtensor intb2[p,q] = intb1[p,q'] * Tl2[q',q]
+    @mtensor int_3i[p,q,r] += intb2[p,q] * Tr[s,:][r]
+    reset!(buf)
+    Tr2s = Tr2[s,:]
     for s1 = 1:norb
       rs1 = uppertriangular_range(s1)
       rrange = 1:s1
-      Tr2ss1 = Tr2[s,s1]
-      @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,rrange][p,q,r] * Tr2ss1
-      @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,s1][q,p] * Tr2[s,rrange][r]
+      Tr2ss1 = Tr2s[s1]
+      v!Tr2s = @mview Tr2s[rrange]
+      v!int2t = @mview int2t[:,:,rs1]
+      v!int_3i_r = @mview int_3i[:,:,rrange]
+      v!int_3i_s1 = @mview int_3i[:,:,s1]
+      @mtensor v!int2t[p,q,r] += v!int_3i_r[p,q,r] * Tr2ss1
+      @mtensor v!int2t[p,q,r] += v!int_3i_s1[q,p] * v!Tr2s[r]
     end
   end
+  end #buffer
   return int2t
 end
 function transform_int2(int2::Array{Float64,4}, Tl::AbstractArray, Tl2::AbstractArray, 
@@ -1050,26 +1150,72 @@ function transform_int2_Q(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::Abstra
   int2t = zeros(norb,norb,norb,norb)
   int_3i = zeros(norb,norb,norb)
   int_3i2 = zeros(norb,norb,norb)
+  @buffer buf(2*norb*norb*norb) begin
   for s = 1:norb
     rs = strict_uppertriangular_range(s)
     rrange = 1:s-1
-    if length(rs) > 0
-      @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
-      @tensoropt int_3i2[p,q,r] = int2[:,:,rs][p',q',r'] * Tl2[p',p] * Tl[q',q] * Tr2[rrange,:][r',r]
+    lenrs = length(rs)
+    if lenrs > 0
+      v!int2 = @mview int2[:,:,rs]
+      v!Tr = @mview Tr[rrange,:]
+      v!Tr2 = @mview Tr2[rrange,:]
+      intb1 = alloc!(buf, norb, norb, lenrs)
+      intb2 = alloc!(buf, norb, norb, lenrs)
+      @mtensor intb1[p,q',r'] = v!int2[p',q',r'] * Tl[p',p]
+      @mtensor intb2[p,q,r'] = intb1[p,q',r'] * Tl2[q',q]
+      @mtensor int_3i[p,q,r] = intb2[p,q,r'] * v!Tr[r',r]
+      @mtensor intb1[p,q',r'] = v!int2[p',q',r'] * Tl2[p',p]
+      @mtensor intb2[p,q,r'] = intb1[p,q',r'] * Tl[q',q]
+      @mtensor int_3i2[p,q,r] = intb2[p,q,r'] * v!Tr2[r',r]
+      reset!(buf)
     end
+    Tr_s = Tr[s,:]
+    Tr2_s = Tr2[s,:]
     # contribution from the diagonal <p'q'|s's'> 
     ss = uppertriangular_index(s, s)
-    @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
-    @tensoropt int_3i2[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl2[p',p] * Tl[q',q] * Tr2[s,:][r]
-
-    @tensoropt int2t[p,q,r,s'] += int_3i[p,q,r] * Tr2[s,:][s']
-    @tensoropt int2t[p,q,r,s'] += int_3i2[q,p,s'] * Tr[s,:][r]
+    v!int2 = @mview int2[:,:,ss]
+    intb1 = alloc!(buf, norb, norb)
+    intb2 = alloc!(buf, norb, norb)
+    @mtensor intb1[p,q'] = 0.5 * v!int2[p',q'] * Tl[p',p]
+    @mtensor intb2[p,q] = intb1[p,q'] * Tl2[q',q]
+    @mtensor int_3i[p,q,r] += intb2[p,q] * Tr_s[r]
+    @mtensor intb1[p,q'] = 0.5 * v!int2[p',q'] * Tl2[p',p]
+    @mtensor intb2[p,q] = intb1[p,q'] * Tl[q',q]
+    @mtensor int_3i2[p,q,r] += intb2[p,q] * Tr2_s[r]
+    reset!(buf)
+
+    @mtensor int2t[p,q,r,s'] += int_3i[p,q,r] * Tr2_s[s']
+    @mtensor int2t[p,q,r,s'] += int_3i2[q,p,s'] * Tr_s[r]
   end
+  end #buffer
   return int2t
 end
 function transform_int2_Q(int2::Array{Float64,4}, Tl::AbstractArray, Tl2::AbstractArray, 
                         Tr::AbstractArray, Tr2::AbstractArray)
-  @tensoropt int2t[p,q,r,s] := int2[p',q',r',s']*Tl[p',p]*Tl2[q',q]*Tr[r',r]*Tr2[s',s]
+  norb = size(int2,1)
+  sBlks = get_spaceblocks(1:norb)
+  maxs = maximum(length, sBlks)
+  int2t = Array{Float64,4}(undef, norb, norb, norb, norb)
+  @buffer buf(2*norb*norb*norb*maxs) begin
+  first = true
+  for s = sBlks
+    lens = length(s)
+    intb1 = alloc!(buf, norb, norb, norb, lens)
+    v!int2 = @mview int2[:,:,:,s]
+    v!Tr2 = @mview Tr2[s,:]
+    @mtensor intb1[p,q',r',s'] = v!int2[p',q',r',s'] * Tl[p',p]
+    intb2 = alloc!(buf, norb, norb, norb, lens)
+    @mtensor intb2[p,q,r',s'] = intb1[p,q',r',s'] * Tl2[q',q]
+    @mtensor intb1[p,q,r,s'] = intb2[p,q,r',s'] * Tr[r',r]
+    if first
+      @mtensor int2t[p,q,r,s] = intb1[p,q,r,s'] * v!Tr2[s',s]
+      first = false
+    else
+      @mtensor int2t[p,q,r,s] += intb1[p,q,r,s'] * v!Tr2[s',s]
+    end
+    reset!(buf)
+  end
+  end #buffer
   return int2t
 end
 
@@ -1079,7 +1225,7 @@ end
   Transform 1-e integrals to new basis using `Tl` and `Tr` transformation matrices.
 """
 function transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
-  @tensoropt int1t[p,q] := int1[p',q'] * Tl[p',p] * Tr[q',q]
+  @mtensor int1t[p,q] := int1[p',q'] * Tl[p',p] * Tr[q',q]
   return int1t
 end
 
@@ -1113,9 +1259,9 @@ function reorder_orbs_int2(int2::AbstractArray, orbs)
         ro = orbs[r]
         so = orbs[s]
         if ro <= so
-          int2t[:,:,uppertriangular_index(r,s)] = int2[orbs,orbs,uppertriangular_index(ro, so)]
+          @views int2t[:,:,uppertriangular_index(r,s)] = int2[orbs,orbs,uppertriangular_index(ro, so)]
         else
-          int2t[:,:,uppertriangular_index(r,s)] = permutedims(int2[orbs,orbs,uppertriangular_index(so, ro)], [2,1])
+          @views permutedims!(int2t[:,:,uppertriangular_index(r,s)], int2[orbs,orbs,uppertriangular_index(so, ro)], (2,1))
         end
       end
     end
diff --git a/src/interfaces/molden.jl b/src/interfaces/molden.jl
index 6b37aadb..0d30281f 100644
--- a/src/interfaces/molden.jl
+++ b/src/interfaces/molden.jl
@@ -67,25 +67,20 @@ function write_molden_orbitals(EC::ECInfo, filename::String)
   basisset = generate_basis(EC, "ao")
   order = ao_permutation(EC, true)
   orbs = load_orbitals(EC)
-  SP = EC.space
   if is_restricted(orbs)
-    occ = [2*ones(Int, length(SP['o'])); zeros(Int, length(SP['v']))]
-    ϵo, ϵv = orbital_energies(EC)
-    eps = [ϵo; ϵv]
+    eps, epsb = fetch_orbital_energies(EC)
+    occ, occb = fetch_orbital_occupations(EC)
+    @assert isempty(epsb) "Restricted orbitals should have a single set of orbital energies."
   else
-    occa = [ones(Int, length(SP['o'])); zeros(Int, length(SP['v']))]
-    occb = [ones(Int, length(SP['O'])); zeros(Int, length(SP['V']))]
-    ϵoa, ϵva = orbital_energies(EC, :α)
-    ϵob, ϵvb = orbital_energies(EC, :β)
-    epsa = [ϵoa; ϵva]
-    epsb = [ϵob; ϵvb]
+    epsa, epsb = fetch_orbital_energies(EC)
+    occa, occb = fetch_orbital_occupations(EC)
   end
   has_positron = EC.options.wf.npositron > 0
   if has_positron
     orbs_pos = load_positron_orbitals(EC)
-    eps_pos = load_positron_epsilon(EC)
-    occ_pos = zeros(Int, length(SP['m']))
-    occ_pos[1] = 1
+    eps_pos, eps_posb = fetch_orbital_energies(EC, "po")
+    occ_pos, occ_posb = fetch_orbital_occupations(EC, "po")
+    @assert isempty(eps_posb) "Positron orbitals should have a single set of orbital energies."
   end
   open(filename, "w") do f
     println(f, "[Molden Format]")
@@ -195,14 +190,7 @@ end
 """
 function ao_permutation(EC::ECInfo, back=false)
   basisset = generate_basis(EC, "ao")
-  permutation = is_cartesian(basisset) ? MOLDEN2LIBCINT_PERMUTATION_CART : MOLDEN2LIBCINT_PERMUTATION
-  action = back ? invperm : identity
-  order = Int[]
-  for ash in basisset
-    for ish = 1:n_subshells(ash)
-      append!(order, action(permutation[ash.l+1]) .+ length(order))
-    end
-  end
-  return order
+  order4l = is_cartesian(basisset) ? MOLDEN2LIBCINT_PERMUTATION_CART : MOLDEN2LIBCINT_PERMUTATION
+  return ao_order2internal(basisset, order4l, back)
 end
 end # module
diff --git a/src/interfaces/molpro.jl b/src/interfaces/molpro.jl
index bcde9dd9..790f4d65 100644
--- a/src/interfaces/molpro.jl
+++ b/src/interfaces/molpro.jl
@@ -139,13 +139,7 @@ const MOLPRO2LIBCINT_PERMUTATION = [        # Molpro order:
 function ao_permutation(EC::ECInfo)
   basisset = generate_basis(EC, "ao")
   @assert !is_cartesian(basisset) "Only spherical basis sets are supported in import."
-  order = Int[]
-  for ash in basisset
-    for ish = 1:n_subshells(ash)
-      append!(order, MOLPRO2LIBCINT_PERMUTATION[ash.l+1] .+ length(order))
-    end
-  end
-  return order
+  return ao_order2internal(basisset, MOLPRO2LIBCINT_PERMUTATION)
 end
 
 """
diff --git a/src/interfaces/trexio.jl b/src/interfaces/trexio.jl
new file mode 100644
index 00000000..00248402
--- /dev/null
+++ b/src/interfaces/trexio.jl
@@ -0,0 +1,910 @@
+"""
+TREXIO Interface Module for ElemCo.jl
+
+This module provides ElemCo-specific functions to import and export data in TREXIO format,
+which is a standardized format for quantum chemistry data exchange.
+It uses the standalone TREXIO module for core operations and provides convenient
+conversion between ElemCo types and TREXIO standard formats.
+
+TREXIO format specification:
+- Based on HDF5 for efficient storage
+- Standardized structure for quantum chemistry data
+- Supports orbitals, amplitudes, integrals, and other QC data
+
+See: https://trexio-coe.github.io/trexio/lib.html
+     https://arxiv.org/abs/2302.14793
+"""
+module TrexioInterface
+
+using ..ElemCo.MSystems
+using ..ElemCo.Utils
+using ..ElemCo.QMTensors
+using ..ElemCo.AbstractEC: AbstractDeterminant
+using ..ElemCo.BasisSets
+using ..ElemCo.TREXIO  # Use the standalone TREXIO module
+using LinearAlgebra
+
+# Re-export the core TREXIO types and functions for backward compatibility
+export TrexioFile
+export open_trexio, close_trexio
+export write_trexio_system, read_trexio_system
+export write_trexio_basis, read_trexio_basis
+export write_trexio_orbitals, read_trexio_orbitals
+export write_trexio_rotations, read_trexio_rotations
+export read_trexio_orbital_classes, read_trexio_orbital_energies, read_trexio_orbital_occupations
+export write_trexio_amplitudes
+export read_trexio_singles, read_trexio_doubles
+export read_trexio_unrestricted_singles, read_trexio_unrestricted_doubles
+export has_trexio_amplitudes
+export orbital_indices_from_classes, occupied_virtual_from_classes, occupied_virtual_from_occupations
+# FCI determinant I/O
+export write_trexio_determinants, read_trexio_determinants, has_trexio_determinants
+
+# Re-export the standalone TREXIO types for compatibility
+const TrexioFile = TREXIO.TrexioFile
+
+"""
+    TREXIO2LIBCINT_PERMUTATION
+
+  Permutation of the atomic orbitals from the TREXIO to the libcint order.
+"""
+const TREXIO2LIBCINT_PERMUTATION = [        # TREXIO order:
+  [1],                                      # s
+  [2,3,1],                                  # p 0, +1, -1 (z,x,y)
+  [5,3,1,2,4],                              # d 0, +1, -1 , +2, -2 (z^2, xz, yz, x^2-y^2, xy)
+  [7,5,3,1,2,4,6],                          # f 0, +1, -1, +2, -2, +3, -3
+  [9,7,5,3,1,2,4,6,8],                      # g 0, +1, -1, +2, -2, +3, -3, +4, -4
+  [11,9,7,5,3,1,2,4,6,8,10],                # h 0, +1, -1, +2, -2, +3, -3, +4, -4, +5, -5
+  [13,11,9,7,5,3,1,2,4,6,8,10,12]           # i 0, +1, -1, +2, -2, +3, -3, +4, -4, +5, -5, +6, -6
+      ]
+
+"""
+    TREXIO2LIBCINT_PERMUTATION_CART
+
+  Permutation of the atomic orbitals from the TREXIO to the libcint order for cartesian basis sets.
+"""
+const TREXIO2LIBCINT_PERMUTATION_CART = [   # TREXIO order (lexicographical, same as libcint)
+  [1],                                      # s
+  [1:3;],                                   # p x,y,z
+  [1:6;],                                   # d xx,xy,xz,yy,yz,zz
+  [1:10;],                                  # f xxx,xxy,xxz,xyy,xyz,xzz,yyy,yyz,yzz,zzz
+  [1:15;],                                  # g
+  [1:21;],                                  # h
+  [1:28;]                                   # i
+      ]
+
+"""
+    order4l(basis::BasisSet) -> Vector{Int}
+
+  Return order for each l from TREXIO order to libcint order.
+"""
+order4l(basis) = is_cartesian(basis) ? TREXIO2LIBCINT_PERMUTATION_CART : TREXIO2LIBCINT_PERMUTATION
+"""
+    open_trexio(filename::String, mode::String="r") -> TrexioFile
+
+Open a TREXIO file. Returns an opened TrexioFile object.
+Compatible wrapper around the standard TREXIO API.
+
+# Arguments
+- `filename::String`: Path to the TREXIO file
+- `mode::String`: Access mode ("r" for read, "w" for write, "u" for read-write)
+"""
+function open_trexio(filename::String, mode::String="r")
+  trexio = TREXIO.trexio_open(filename, mode)
+  if isnothing(trexio)
+    error("Failed to open TREXIO file: $filename")
+  end
+  return trexio
+end
+
+function open_trexio(f::F, filename::String, mode::String="r") where {F}
+  trexio = open_trexio(filename, mode)
+  try
+    f(trexio)
+  finally
+    close_trexio(trexio)
+  end
+end
+
+"""
+    close_trexio(trexio::TrexioFile)
+
+Close a TREXIO file and release resources.
+Compatible wrapper around the standard TREXIO API.
+"""
+function close_trexio(trexio::TrexioFile)
+  status = TREXIO.trexio_close(trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    @warn "Warning: Failed to properly close TREXIO file"
+  end
+end
+
+"""
+    write_trexio_system(trexio::TrexioFile, system::MSystem)
+
+Write molecular geometry and basis set information to TREXIO format using ElemCo data structures.
+"""
+function write_trexio_system(trexio::TrexioFile, system::MSystem)
+  # Convert ElemCo MSystem to TREXIO format
+  natoms = length(system)
+  nuclear_charges = Float64[]
+  coordinates = zeros(Float64, 3, natoms)
+  labels = String[]
+  
+  for (i, atom) in enumerate(system)
+    push!(nuclear_charges, Float64(atom.atomic_number))
+    coordinates[:, i] = Vector(atom.position)
+    push!(labels, atom.label)
+  end
+  
+  # Use the standalone TREXIO module to write the data
+  trexio_write_nucleus_num(trexio, natoms)
+  trexio_write_nucleus_charge(trexio, nuclear_charges)
+  trexio_write_nucleus_coord(trexio, coordinates)
+  trexio_write_nucleus_label(trexio, labels)
+  trexio_write_nucleus_point_group(trexio, "C1") # we don't have point group info
+  trexio_write_nucleus_repulsion(trexio, nuclear_repulsion(system)) # no repulsion energy
+
+  # write_trexio_basis(trexio, generate_basis(system, "ao"))
+end
+
+"""
+    read_trexio_system(trexio::TrexioFile) -> MSystem
+
+Read molecular geometry from TREXIO format and return ElemCo MSystem.
+"""
+function read_trexio_system(trexio::TrexioFile)
+  # Read data using standalone TREXIO module
+  natoms, status = trexio_read_nucleus_num(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    return MSystem()  # empty system
+  end
+  nuclear_charges, status = trexio_read_nucleus_charge(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read nuclear charges from TREXIO file"
+  coordinates, status = trexio_read_nucleus_coord(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read nuclear coordinates from TREXIO file"
+  labels, status = trexio_read_nucleus_label(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read nuclear labels from TREXIO file"
+  sym, status = trexio_read_nucleus_point_group(trexio)
+  if status == TREXIO.TREXIO_SUCCESS && sym != "C1"
+    error("Point group symmetry not supported: $sym")
+  end
+  
+  # Convert to ElemCo MSystem
+  atoms = ACentre[]
+  for (i, charge) in enumerate(nuclear_charges)
+    # Convert charge to element symbol
+    pos = coordinates[:, i]
+    
+    # Create basic basis (this would need to be enhanced for real use)
+    basis = Dict{String,String}()
+
+    atom = ACentre(labels[i], pos[1], pos[2], pos[3], charge, basis)
+    push!(atoms, atom)
+  end
+  
+  return MSystem(atoms)
+end
+
+"""
+    write_trexio_basis(trexio::TrexioFile, basis::BasisSet)
+
+Write basis set information to TREXIO format following TREXIO standard.
+"""
+function write_trexio_basis(trexio::TrexioFile, basis::BasisSet)
+  nsh = n_subshells(basis)
+
+  trexio_write_basis_type(trexio, "Gaussian")
+  nucleus_index = Int[]
+  shell_ang_mom = Int[]
+  ish = 0
+  shell_index = Int[]
+  exponent = Float64[]
+  coefficient = Float64[]
+  prim_factor = Float64[]
+  basisname = ""
+  for (i, centre) in enumerate(basis.centres)
+    append!(nucleus_index, fill(i-1, n_subshells(centre)))
+    if basisname == ""
+      basisname = centre.name
+    elseif basisname != centre.name
+      basisname = "Mixed"
+    end
+    for ash in angularshells(centre)
+      append!(shell_ang_mom, fill(ash.l, n_subshells(ash)))
+      for bc in ash.subshells
+        normalized_contraction = normalize_contraction(bc, ash, basis.cartesian)
+        ic = 1
+        for prim in bc.exprange
+          push!(shell_index, ish)
+          push!(exponent, ash.exponents[prim])
+          push!(coefficient, bc.coefs[ic])
+          push!(prim_factor, normalized_contraction[ic]/bc.coefs[ic])
+          ic += 1
+        end
+        ish += 1
+      end
+    end
+  end
+  status = trexio_write_basis_prim_num(trexio, length(exponent))
+  trexio_check_write_status(status, "prim_num")
+  status = trexio_write_basis_shell_num(trexio, nsh)
+  trexio_check_write_status(status, "shell_num")
+  status = trexio_write_basis_nucleus_index(trexio, nucleus_index)
+  trexio_check_write_status(status, "nucleus_index")
+  status = trexio_write_basis_shell_ang_mom(trexio, shell_ang_mom)
+  trexio_check_write_status(status, "shell_ang_mom")
+  status = trexio_write_basis_shell_factor(trexio, fill(1.0, nsh))  # no normalization
+  trexio_check_write_status(status, "shell_factor")
+  status = trexio_write_basis_shell_index(trexio, shell_index)
+  trexio_check_write_status(status, "shell_index")
+  status = trexio_write_basis_exponent(trexio, exponent)
+  trexio_check_write_status(status, "exponent")
+  status = trexio_write_basis_coefficient(trexio, coefficient)
+  trexio_check_write_status(status, "coefficient")
+  status = trexio_write_basis_prim_factor(trexio, prim_factor)
+  trexio_check_write_status(status, "prim_factor")
+  status = trexio_write_basis_name(trexio, basisname)
+  trexio_check_write_status(status, "basisname")
+  
+  # write AO information
+  aolist = ao_list(basis)
+  status = trexio_write_ao_cartesian(trexio, basis.cartesian ? 1 : 0)
+  trexio_check_write_status(status, "ao_cartesian")
+  status = trexio_write_ao_num(trexio, length(aolist))
+  trexio_check_write_status(status, "ao_num")
+  shell = Int[]
+  ishell = -1
+  iash = issh = 0
+  for ao in aolist
+    if ao.iangularshell != iash || ao.isubshell != issh
+      ishell += 1
+      iash = ao.iangularshell
+      issh = ao.isubshell
+    end
+    push!(shell, ishell)
+  end
+  status = trexio_write_ao_shell(trexio, shell)
+  trexio_check_write_status(status, "ao_shell")
+  status = trexio_write_ao_normalization(trexio, fill(1.0, length(aolist)))
+  trexio_check_write_status(status, "ao_normalization")
+end
+
+"""
+    read_trexio_basis(trexio::TrexioFile) -> BasisSet
+
+Read basis set information from TREXIO file.
+
+Returns empty `BasisSet()` if no molecular system or basis is stored (e.g., FCIDUMP-only case).
+"""
+function read_trexio_basis(trexio::TrexioFile)
+  system = read_trexio_system(trexio)
+  if isempty(system)
+    return BasisSet()  # No system stored (FCIDUMP-only case)
+  end
+
+  type, status = trexio_read_basis_type(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    return BasisSet()  # No basis set stored
+  end
+  if type != "Gaussian"
+    error("Unsupported basis set type: $type")
+  end
+
+  prim_num, status = trexio_read_basis_prim_num(trexio)
+  trexio_check_read_status(status, "prim_num")
+  shell_num, status = trexio_read_basis_shell_num(trexio)
+  trexio_check_read_status(status, "shell_num")
+  nucleus_index, status = trexio_read_basis_nucleus_index(trexio)
+  trexio_check_read_status(status, "nucleus_index")
+  shell_ang_mom, status = trexio_read_basis_shell_ang_mom(trexio)
+  trexio_check_read_status(status, "shell_ang_mom")
+  shell_factor, status = trexio_read_basis_shell_factor(trexio)
+  trexio_check_read_status(status, "shell_factor")
+  shell_index, status = trexio_read_basis_shell_index(trexio)
+  trexio_check_read_status(status, "shell_index")
+  exponent, status = trexio_read_basis_exponent(trexio)
+  trexio_check_read_status(status, "exponent")
+  coefficient, status = trexio_read_basis_coefficient(trexio)
+  trexio_check_read_status(status, "coefficient")
+  prim_factor, status = trexio_read_basis_prim_factor(trexio)
+  trexio_check_read_status(status, "prim_factor")
+  basisname, status = trexio_read_basis_name(trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    basisname = "Unknown"
+  end
+
+  @assert length(nucleus_index) == length(shell_ang_mom) == length(shell_factor) == shell_num "Mismatch in shell_num lengths"
+  @assert length(shell_index) == length(exponent) == length(coefficient) == length(prim_factor) == prim_num "Mismatch in prim_num lengths"
+
+  array_of_centres = BasisCentre[]
+  id = 1
+  iat = 0
+  sh_start = 1
+  pr_start = 1
+  for atom in system
+    element = element_label(atom)
+    basisfunctions = AngularShell[]
+    for ish in sh_start:shell_num
+      if nucleus_index[ish] != iat
+        sh_start = ish
+        break  # Move to the next atom
+      end
+      l = shell_ang_mom[ish]
+      # get range of primitives for this shell
+      pr_end = pr_start - 1
+      for ipr in pr_start:prim_num
+        if shell_index[ipr] == ish - 1
+          pr_end = ipr
+        else
+          break
+        end
+      end
+      if length(basisfunctions) == 0 || basisfunctions[end].l != l ||
+          length(basisfunctions[end].exponents) != pr_end - pr_start + 1 ||
+          !isapprox(basisfunctions[end].exponents, exponent[pr_start:pr_end])
+        # new angular shell with new exponents
+        push!(basisfunctions, generate_angularshell(element, l, exponent[pr_start:pr_end]))
+      end
+      add_subshell!(basisfunctions[end], 1:(pr_end-pr_start+1), coefficient[pr_start:pr_end])
+      pr_start = pr_end + 1
+    end
+    push!(array_of_centres, BasisCentre(atom, basisname, basisfunctions))
+    iat += 1
+  end
+  return BasisSet(array_of_centres)
+end
+
+"""
+    write_trexio_orbitals(trexio::TrexioFile, orbitals::SpinMatrix, basis::BasisSet;
+                          type="HF", classes=(String[], String[]),
+                          energies=(Float64[], Float64[]), occupations=(Float64[], Float64[]))
+
+  Write molecular orbitals to TREXIO file. 
+
+`classes`, `energies`, and `occupations` are optional and can be provided as tuples for alpha and beta spins.
+`classes` entries can be "Core", "Inactive", "Active", "Virtual", "Deleted"
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function write_trexio_orbitals(trexio::TrexioFile, orbitals::SpinMatrix, basis::BasisSet;
+                               type="HF", classes=(String[], String[]),
+                               energies=(Float64[], Float64[]), occupations=(Float64[], Float64[]),
+                               MO="mo")
+  write_trexio_basis(trexio, basis)
+  nbasis, nmo = size(orbitals)
+  nao = n_ao(basis)
+  if nao != nbasis
+    error("Basis size mismatch: basis has $nao, orbitals have $nbasis")
+  end
+  order = ao_order2internal(basis, order4l(basis), true)
+  _write_trexio_orbital_transformation_data(trexio, orbitals, order, type, classes, energies, occupations, MO)
+end
+
+"""
+    read_trexio_orbitals(trexio::TrexioFile, basis=nothing; verbose=true, MO="mo") -> (SpinMatrix, String)
+
+  Read molecular orbitals from TREXIO file and return `SpinMatrix` and `type::String`.
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function read_trexio_orbitals(trexio::TrexioFile, basis=nothing; verbose=true, MO="mo")
+  # Read basis first
+  if isnothing(basis) || isempty(basis)
+    basis = read_trexio_basis(trexio)
+  end
+  order = ao_order2internal(basis, order4l(basis))
+  return _read_trexio_orbital_transformations(trexio, order, verbose, MO)
+end
+
+"""
+    write_trexio_rotations(trexio::TrexioFile, rotations::SpinMatrix;
+                          type="Rotation", classes=(String[], String[]),
+                          energies=(Float64[], Float64[]), occupations=(Float64[], Float64[]), MO="mo")
+
+  Write rotations of molecular orbitals to TREXIO file. 
+
+The rotations are written in place of orbitals, i.e., it is not possible to write rotations 
+to a TREXIO file, which contains orbitals.
+`classes`, `energies`, and `occupations` are optional and can be provided as tuples for alpha and beta spins.
+`classes` entries can be "Core", "Inactive", "Active", "Virtual", "Deleted"
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function write_trexio_rotations(trexio::TrexioFile, rotations::SpinMatrix;
+                               type="HF", classes=(String[], String[]),
+                               energies=(Float64[], Float64[]), occupations=(Float64[], Float64[]), MO="mo")
+  nbasis, nmo = size(rotations)
+  status = trexio_write_ao_num(trexio, nbasis)
+  trexio_check_write_status(status, "ao_num")
+  _write_trexio_orbital_transformation_data(trexio, rotations, collect(1:nbasis), type, classes, energies, occupations, MO)
+end
+
+"""
+    read_trexio_rotations(trexio::TrexioFile; verbose=true, MO="mo") -> (SpinMatrix, String)
+
+  Read molecular orbital rotations from TREXIO file and return `SpinMatrix` and `type::String`.
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function read_trexio_rotations(trexio::TrexioFile; verbose=true, MO="mo")
+  nao, status = trexio_read_ao_num(trexio)
+  trexio_check_read_status(status, "ao_num")
+  return _read_trexio_orbital_transformations(trexio, collect(1:nao), verbose, MO)
+end
+
+# Generate wrapper functions for mo and po variants of TREXIO orbital functions
+# Uses type-stable dispatch via Val{Symbol} instead of runtime string comparison
+for action in ("has", "write", "read")
+  for field in ("num", "type", "spin", "coefficient", "class", "energy", "occupation")
+    fname = Symbol("trexio_" * action * "_MO_" * field)
+    fmoname = Symbol("trexio_" * action * "_mo_" * field)
+    fponame = Symbol("trexio_" * action * "_po_" * field)
+    @eval begin
+      # Type-stable dispatch on Val{Symbol}
+      function ($fname)(::Val{:mo}, trexio::TrexioFile, args...)
+        return $fmoname(trexio, args...)
+      end
+      function ($fname)(::Val{:po}, trexio::TrexioFile, args...)
+        return $fponame(trexio, args...)
+      end
+      # String wrapper converts to Val for type-stable dispatch
+      function ($fname)(MO::AbstractString, trexio::TrexioFile, args...)
+        return ($fname)(Val(Symbol(MO)), trexio, args...)
+      end
+    end
+  end
+end
+
+"""
+    _write_trexio_orbital_transformation_data(trexio::TrexioFile, coefficients::SpinMatrix, 
+                                             order, type, classes, energies, occupations, MO="mo")
+
+  Internal function to write orbital transformation data to TREXIO file.
+  
+  `MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+""" 
+function _write_trexio_orbital_transformation_data(trexio::TrexioFile, coefficients::SpinMatrix, 
+                                                   order, type, classes, energies, occupations, MO="mo")
+  nbasis, nmo = size(coefficients)
+  if length(order) != nbasis
+    error("Basis size mismatch: basis has $nbasis, order has $(length(order))")
+  end
+  status = trexio_write_MO_type(MO, trexio, type)
+  trexio_check_write_status(status, "$(MO)_type")
+  if is_restricted(coefficients)
+    status = trexio_write_MO_num(MO, trexio, nmo)
+    trexio_check_write_status(status, "$(MO)_num")
+    status = trexio_write_MO_coefficient(MO, trexio, coefficients[1][order, :])
+    trexio_check_write_status(status, "$(MO)_coefficient")
+    if length(classes[1]) > 0
+      status = trexio_write_MO_class(MO, trexio, classes[1])
+      trexio_check_write_status(status, "$(MO)_class")
+    end
+    if length(energies[1]) > 0
+      status = trexio_write_MO_energy(MO, trexio, energies[1])
+      trexio_check_write_status(status, "$(MO)_energy")
+    end
+    if length(occupations[1]) > 0
+      status = trexio_write_MO_occupation(MO, trexio, occupations[1])
+      trexio_check_write_status(status, "$(MO)_occupation")
+    end
+  else
+    status = trexio_write_MO_num(MO, trexio, 2*nmo) # For unrestricted, double the number of coefficients
+    trexio_check_write_status(status, "$(MO)_num")
+    status = trexio_write_MO_coefficient(MO, trexio, hcat(coefficients...)[order, :])
+    trexio_check_write_status(status, "$(MO)_coefficient")
+    status = trexio_write_MO_spin(MO, trexio, vcat(fill(0, nmo), fill(1, nmo)))  # α=0, β=1
+    trexio_check_write_status(status, "$(MO)_spin")
+    if length(classes[1]) > 0
+      status = trexio_write_MO_class(MO, trexio, vcat(classes...))
+      trexio_check_write_status(status, "$(MO)_class")
+    end
+    if length(energies[1]) > 0
+      status = trexio_write_MO_energy(MO, trexio, vcat(energies...))
+      trexio_check_write_status(status, "$(MO)_energy")
+    end
+    if length(occupations[1]) > 0
+      status = trexio_write_MO_occupation(MO, trexio, vcat(occupations...))
+      trexio_check_write_status(status, "$(MO)_occupation")
+    end
+  end
+  return
+end
+
+"""
+    _read_trexio_orbital_transformations(trexio::TrexioFile, order, verbose, MO="mo") -> (SpinMatrix, String)
+
+  Internal function to read orbital transformation coefficients from TREXIO file
+  
+  `MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function _read_trexio_orbital_transformations(trexio::TrexioFile, order, verbose, MO="mo")
+  nao = length(order)
+  # Read MO data using standalone TREXIO module
+  type, status = trexio_read_MO_type(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_type")
+  if verbose
+    println("Read $type molecular orbitals from TREXIO file")
+  end
+  nmo, status = trexio_read_MO_num(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_num")
+  coefficients, status = trexio_read_MO_coefficient(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_coefficient")
+  if size(coefficients, 1) != nao
+    error("Basis size mismatch: basis has $nao, orbitals have $(size(coefficients, 1))")
+  end
+  alpha_iorbs, beta_iorbs = alphabeta_orbital_indices(trexio, nmo, MO)
+  if length(beta_iorbs) == 0
+    coeffs = SpinMatrix(coefficients[order,:])
+  else
+    coeffs = SpinMatrix(coefficients[order,alpha_iorbs],coefficients[order,beta_iorbs])
+  end
+  return coeffs, type
+end
+
+
+"""
+    alphabeta_orbital_indices(trexio::TrexioFile, nmo, MO="mo") -> (alpha_indices::Vector{Int}, beta_indices::Vector{Int})
+
+  Return the indices of alpha and beta orbitals.
+
+  For restricted orbitals the list of beta orbitals is empty.
+  
+  `MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function alphabeta_orbital_indices(trexio::TrexioFile, nmo, MO="mo")
+  spins, status = trexio_read_MO_spin(MO, trexio)
+  if status == TREXIO.TREXIO_HAS_NOT || length(spins) != nmo
+    return ([1:nmo;], Int[])
+  else
+    alpha_indices = findall(spins .== 0)
+    beta_indices = findall(spins .== 1)
+    if length(alpha_indices) == 0 || length(beta_indices) == 0
+      # assume restricted case
+      return ([1:nmo;], Int[])
+    elseif length(alpha_indices) != length(beta_indices) || length(alpha_indices) + length(beta_indices) != nmo
+      error("Inconsistent spin information in TREXIO file")
+    end
+    return (alpha_indices, beta_indices)
+  end
+end
+
+"""
+    read_trexio_orbital_classes(trexio::TrexioFile, MO="mo") -> (classa::Vector{String}, classb::Vector{String})
+
+Read molecular orbital classes from TREXIO file and return as two vectors (alpha, beta).
+
+For restricted orbitals the list of beta orbitals is empty.
+If no orbital classes are found, empty vectors are returned.
+  
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function read_trexio_orbital_classes(trexio::TrexioFile, MO="mo")
+  # Read MO data using standalone TREXIO module
+  nmo, status = trexio_read_MO_num(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_num")
+  classes, status = trexio_read_MO_class(MO, trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    # println("Failed to read $(MO)_class from TREXIO with status $(string(status))")
+    return (String[], String[])
+  end
+  if length(classes) != nmo
+    error("Inconsistent number of orbital classes: expected $nmo, got $(length(classes))")
+  end
+  alpha_iorbs, beta_iorbs = alphabeta_orbital_indices(trexio, nmo, MO)
+  if length(beta_iorbs) == 0
+    return (classes, String[])
+  else
+    return (classes[alpha_iorbs], classes[beta_iorbs])
+  end
+end
+
+"""
+    read_trexio_orbital_energies(trexio::TrexioFile, MO="mo") -> (epsa, epsb)
+
+Read molecular orbital energies from TREXIO file and return as two vectors (alpha, beta).
+
+For restricted orbitals the list of beta orbitals is empty.
+If no orbital energies are found, empty vectors are returned.
+  
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function read_trexio_orbital_energies(trexio::TrexioFile, MO="mo")
+  # Read MO data using standalone TREXIO module
+  nmo, status = trexio_read_MO_num(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_num")
+  energies, status = trexio_read_MO_energy(MO, trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    # println("Failed to read $(MO)_energy from TREXIO with status $(string(status))")
+    return (Float64[], Float64[])
+  end
+  if length(energies) != nmo
+    error("Inconsistent number of orbital energies: expected $nmo, got $(length(energies))")
+  end
+  alpha_iorbs, beta_iorbs = alphabeta_orbital_indices(trexio, nmo, MO)
+  if length(beta_iorbs) == 0
+    return (energies, Float64[])
+  else
+    return (energies[alpha_iorbs], energies[beta_iorbs])
+  end
+end
+
+"""
+    read_trexio_orbital_occupations(trexio::TrexioFile, MO="mo") -> (occa, occb)
+
+Read molecular orbital occupations from TREXIO file and return as two vectors (alpha, beta).
+
+For restricted orbitals the list of beta orbitals is empty.
+If no orbital occupations are found, empty vectors are returned.
+  
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function read_trexio_orbital_occupations(trexio::TrexioFile, MO="mo")
+  # Read MO data using standalone TREXIO module
+  nmo, status = trexio_read_MO_num(MO, trexio)
+  trexio_check_read_status(status, "$(MO)_num")
+  occupations, status = trexio_read_MO_occupation(MO, trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    # println("Failed to read $(MO)_occupation from TREXIO with status $(string(status))")
+    return (Float64[], Float64[])
+  end
+  if length(occupations) != nmo
+    error("Inconsistent number of orbital occupations: expected $nmo, got $(length(occupations))")
+  end
+  alpha_iorbs, beta_iorbs = alphabeta_orbital_indices(trexio, nmo, MO)
+  if length(beta_iorbs) == 0
+    return (occupations, Float64[])
+  else
+    return (occupations[alpha_iorbs], occupations[beta_iorbs])
+  end
+end
+
+"""
+    write_trexio_amplitudes(trexio::TrexioFile, T1::AbstractArray{Float64,2}, T2::AbstractArray{Float64,4})
+
+Write CC amplitudes to TREXIO format using the standalone TREXIO module.
+This is a custom extension for storing amplitude data.
+"""
+function write_trexio_amplitudes(trexio::TrexioFile, T1::AbstractArray{Float64,2}, T2::AbstractArray{Float64,4})
+  if length(T1) > 0
+    status = TREXIO.trexio_write_amplitude_single_dense(trexio, T1)
+    trexio_check_write_status(status, "T1 amplitudes")
+  end
+  if length(T2) > 0
+    a,b,i,j = size(T2)
+    @assert a == b && i == j "T2 amplitudes must be in vvoo order with equal dimensions"
+    status = TREXIO.trexio_write_amplitude_double_dense(trexio, T2[:,:,uppertriangular_cut(i)])
+    trexio_check_write_status(status, "T2 amplitudes")
+  end
+end
+
+function write_trexio_amplitudes(trexio::TrexioFile, T1a::AbstractArray{Float64,2}, T1b::AbstractArray{Float64,2},
+                                 T2a::AbstractArray{Float64,4}, T2b::AbstractArray{Float64,4}, T2ab::AbstractArray{Float64,4})
+  if length(T1a) > 0
+    status = TREXIO.trexio_write_amplitude_single_up_dense(trexio, T1a)
+    trexio_check_write_status(status, "T1a amplitudes")
+  end
+  if length(T1b) > 0
+    status = TREXIO.trexio_write_amplitude_single_dn_dense(trexio, T1b)
+    trexio_check_write_status(status, "T1b amplitudes")
+  end
+  if length(T2a) > 0
+    a,b,i,j = size(T2a)
+    @assert a == b && i == j "T2a amplitudes must be in vvoo order with equal dimensions"
+    status = TREXIO.trexio_write_amplitude_double_upup_dense(trexio, T2a[strict_uppertriangular_cut(a),strict_uppertriangular_cut(i)])
+    trexio_check_write_status(status, "T2a amplitudes")
+  end
+  if length(T2b) > 0
+    a,b,i,j = size(T2b)
+    @assert a == b && i == j "T2b amplitudes must be in VVOO order with equal dimensions"
+    status = TREXIO.trexio_write_amplitude_double_dndn_dense(trexio, T2b[strict_uppertriangular_cut(a),strict_uppertriangular_cut(i)])
+    trexio_check_write_status(status, "T2b amplitudes")
+  end
+  if length(T2ab) > 0
+    status = TREXIO.trexio_write_amplitude_double_updn_dense(trexio, T2ab)
+    trexio_check_write_status(status, "T2ab amplitudes")
+  end
+end
+
+"""
+    read_trexio_singles(trexio::TrexioFile) -> T1
+
+Read T1 amplitudes from TREXIO file.
+"""
+function read_trexio_singles(trexio::TrexioFile)
+  T1, status = TREXIO.trexio_read_amplitude_single_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    return zeros(0, 0)  # No T1 amplitudes found
+  end
+  trexio_check_read_status(status, "T1 amplitudes")
+  return T1
+end
+
+"""
+    read_trexio_doubles(trexio::TrexioFile) -> T2
+
+Read T2 amplitudes from TREXIO file.
+"""
+function read_trexio_doubles(trexio::TrexioFile)
+  T2, status = TREXIO.trexio_read_amplitude_double_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    return zeros(0, 0, 0, 0)  # No T2 amplitudes found
+  end
+  trexio_check_read_status(status, "T2 amplitudes")
+  return detri_doubles(T2)
+end
+
+"""
+    read_trexio_unrestricted_singles(trexio::TrexioFile) -> (T1a, T1b)
+
+Read T1a and T1b amplitudes from TREXIO file.
+"""
+function read_trexio_unrestricted_singles(trexio::TrexioFile)
+  T1a, status = TREXIO.trexio_read_amplitude_single_up_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    T1a = zeros(0, 0)
+  else
+    trexio_check_read_status(status, "T1a amplitudes")
+  end
+  T1b, status = TREXIO.trexio_read_amplitude_single_dn_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    T1b = zeros(0, 0)
+  else
+    trexio_check_read_status(status, "T1b amplitudes")
+  end
+  return (T1a, T1b)
+end
+
+"""
+    read_trexio_unrestricted_doubles(trexio::TrexioFile) -> (T2a, T2b, T2ab)
+
+Read T2a, T2b and T2ab amplitudes from TREXIO file.
+"""
+function read_trexio_unrestricted_doubles(trexio::TrexioFile)
+  T2a, status = TREXIO.trexio_read_amplitude_double_upup_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    T2a_full = zeros(0, 0, 0, 0)
+  else
+    trexio_check_read_status(status, "T2a amplitudes")
+    T2a_full = detri_samespin_doubles(T2a)
+  end
+  T2b, status = TREXIO.trexio_read_amplitude_double_dndn_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    T2b_full = zeros(0, 0, 0, 0)
+  else
+    trexio_check_read_status(status, "T2b amplitudes")
+    T2b_full = detri_samespin_doubles(T2b)
+  end
+  T2ab, status = TREXIO.trexio_read_amplitude_double_updn_dense(trexio)
+  if status == TREXIO.TREXIO_HAS_NOT
+    T2ab = zeros(0, 0, 0, 0)
+  else
+    trexio_check_read_status(status, "T2ab amplitudes")
+  end
+  return (T2a_full, T2b_full, T2ab)
+end
+
+"""
+    has_trexio_amplitudes(trexio::TrexioFile; unrestricted::Bool=false)
+
+Check if amplitudes are stored in the TREXIO file using TREXIO has_* functions.
+
+Returns `true` if any amplitude data (singles or doubles) is found.
+This function does not read the amplitudes, only checks for their presence.
+"""
+function has_trexio_amplitudes(trexio::TrexioFile; unrestricted::Bool=false)
+  if unrestricted
+    # Check for unrestricted amplitudes
+    has_t1a = TREXIO.trexio_has_amplitude_single_up_dense(trexio)
+    has_t1b = TREXIO.trexio_has_amplitude_single_dn_dense(trexio)
+    has_t2a = TREXIO.trexio_has_amplitude_double_upup_dense(trexio)
+    has_t2b = TREXIO.trexio_has_amplitude_double_dndn_dense(trexio)
+    has_t2ab = TREXIO.trexio_has_amplitude_double_updn_dense(trexio)
+    return has_t1a || has_t1b || has_t2a || has_t2b || has_t2ab
+  else
+    # Check for restricted amplitudes
+    has_t1 = TREXIO.trexio_has_amplitude_single_dense(trexio)
+    has_t2 = TREXIO.trexio_has_amplitude_double_dense(trexio)
+    return has_t1 || has_t2
+  end
+end
+
+"""
+    orbital_indices_from_classes(classes::Vector{String}; include::Vector{String}=["Inactive", "Active", "Virtual"])
+
+Extract orbital indices for each orbital class type from orbital class labels.
+
+# Arguments
+- `classes`: Vector of orbital class labels ("Core", "Inactive", "Active", "Virtual", "Deleted")
+- `include`: Which classes to include in the result (default: ["Inactive", "Active", "Virtual"])
+
+# Returns
+A `Dict{String,Vector{Int}}` mapping each class name to the orbital indices with that class.
+
+# Example
+```julia
+classes = ["Core", "Inactive", "Inactive", "Virtual", "Virtual", "Virtual", "Deleted"]
+result = orbital_indices_from_classes(classes)
+# result["Inactive"] = [2, 3]
+# result["Active"] = Int[]
+# result["Virtual"] = [4, 5, 6]
+```
+"""
+function orbital_indices_from_classes(classes::Vector{String}; 
+                                       include::Vector{String}=["Inactive", "Active", "Virtual"])
+  result = Dict{String,Vector{Int}}()
+  for class_name in include
+    result[class_name] = Int[]
+  end
+  for (i, c) in enumerate(classes)
+    if c in include
+      push!(result[c], i)
+    end
+  end
+  return result
+end
+
+"""
+    occupied_virtual_from_classes(classes::Vector{String})
+
+Extract occupied and virtual orbital indices from orbital class labels.
+
+Returns `(occ_indices, virt_indices)` where:
+- `occ_indices` are orbitals with class "Inactive" or "Active"
+- `virt_indices` are orbitals with class "Virtual"
+
+Note: "Core" and "Deleted" orbitals are not included in either list.
+"""
+function occupied_virtual_from_classes(classes::Vector{String})
+  occ_indices = Int[]
+  virt_indices = Int[]
+  for (i, c) in enumerate(classes)
+    if c == "Inactive" || c == "Active"
+      push!(occ_indices, i)
+    elseif c == "Virtual"
+      push!(virt_indices, i)
+    end
+  end
+  return occ_indices, virt_indices
+end
+
+"""
+    occupied_virtual_from_occupations(occupations::Vector{Float64}, classes::Vector{String}=String[]; 
+                                      occ_threshold::Float64=0.5)
+
+Extract occupied and virtual orbital indices from occupation numbers and optionally class labels.
+
+Orbitals with occupation ≥ `occ_threshold` are considered occupied.
+If classes are provided, "Core" and "Deleted" orbitals are excluded from both lists.
+
+Returns `(occ_indices, virt_indices)`.
+
+This is more reliable than `occupied_virtual_from_classes` for UHF orbitals where the same
+orbital index may be occupied for one spin but virtual for the other.
+"""
+function occupied_virtual_from_occupations(occupations::Vector{Float64}, 
+                                           classes::Vector{String}=String[];
+                                           occ_threshold::Float64=0.5)
+  occ_indices = Int[]
+  virt_indices = Int[]
+  for (i, occ) in enumerate(occupations)
+    # Skip Core and Deleted orbitals if classes are provided
+    if !isempty(classes) && length(classes) >= i
+      c = classes[i]
+      if c == "Core" || c == "Deleted"
+        continue
+      end
+    end
+    if occ >= occ_threshold
+      push!(occ_indices, i)
+    else
+      push!(virt_indices, i)
+    end
+  end
+  return occ_indices, virt_indices
+end
+
+include("trexio_fci.jl")
+
+end # module TrexioInterface
\ No newline at end of file
diff --git a/src/interfaces/trexio_fci.jl b/src/interfaces/trexio_fci.jl
new file mode 100644
index 00000000..13064a49
--- /dev/null
+++ b/src/interfaces/trexio_fci.jl
@@ -0,0 +1,215 @@
+# ============================================================================
+# Determinant I/O for CIPHI/FCI wave functions
+# ============================================================================
+# This file is included inside TrexioInterface module
+
+"""
+    SimpleDeterminant{OPattern}
+
+Simple determinant type for TREXIO I/O. Holds alpha and beta occupation patterns.
+This is returned by `read_trexio_determinants` when reading from files.
+Can be converted to/from FCI.Determinant when FCI module is available.
+"""
+struct SimpleDeterminant{OPattern} <: AbstractDeterminant
+  alpha::OPattern
+  beta::OPattern
+end
+
+export SimpleDeterminant
+
+"""
+    write_trexio_determinants(trexio::TrexioFile, determinants::Vector{<:AbstractDeterminant}, 
+                              coefficients::AbstractVector{Float64})
+
+Write determinants and CI coefficients to TREXIO file using extended format with 
+separate alpha/beta bit fields.
+
+# Arguments
+- `trexio::TrexioFile`: Open TREXIO file handle (must be opened with write/update mode)
+- `determinants::Vector{<:AbstractDeterminant}`: Vector of determinants (must have `alpha` and `beta` fields)
+- `coefficients::AbstractVector{Float64}`: CI coefficients for each determinant
+
+# Storage Format
+- `determinant.num`: Number of determinants
+- `determinant.n_int`: Number of 64-bit integers per spin pattern (ceil(mo.num/64))
+- `determinant.alpha`: Alpha spin patterns as Int64 bit fields [n_int, n_dets]
+- `determinant.beta`: Beta spin patterns as Int64 bit fields [n_int, n_dets]
+- `determinant.coefficient`: CI coefficients [n_dets]
+
+The number of orbitals is determined from `mo.num` in the TREXIO file.
+Bit `i` in the pattern indicates orbital `i+1` is occupied (0-indexed bits).
+
+# Example
+```julia
+using ElemCo
+open_trexio("output.h5", "w") do trexio
+    # ... write orbitals first to set mo.num ...
+    write_trexio_determinants(trexio, variational_dets, ci_coefficients)
+end
+```
+"""
+function write_trexio_determinants(trexio::TrexioFile, 
+                                   determinants::Vector{D}, 
+                                   coefficients::AbstractVector{Float64}) where {D <: AbstractDeterminant}
+  n_dets = length(determinants)
+  @assert n_dets == length(coefficients) "Number of determinants ($n_dets) must match coefficients ($(length(coefficients)))"
+  
+  if n_dets == 0
+    return TREXIO.TREXIO_SUCCESS
+  end
+  
+  # Get mo.num to determine n_int
+  n_orb, status = TREXIO.trexio_read_mo_num(trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    error("mo.num must be written before determinants (status: $status)")
+  end
+  
+  # Calculate n_int based on number of orbitals
+  n_int = cld(n_orb, 64)  # ceiling division
+  
+  # Verify pattern type is large enough (get type from first determinant)
+  OPattern = typeof(determinants[1].alpha)
+  pattern_bits = sizeof(OPattern) * 8
+  if n_orb > pattern_bits
+    error("OPattern type ($OPattern with $pattern_bits bits) too small for $n_orb orbitals")
+  end
+  
+  # Write number of determinants
+  status = TREXIO.trexio_write_determinant_num(trexio, n_dets)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to write determinant.num with status $status"
+  
+  # Write n_int
+  status = TREXIO.trexio_write_determinant_n_int(trexio, n_int)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to write determinant.n_int with status $status"
+  
+  # Pack determinants into Int64 arrays
+  alpha_patterns = zeros(Int64, n_int, n_dets)
+  beta_patterns = zeros(Int64, n_int, n_dets)
+  
+  for (i, det) in enumerate(determinants)
+    _pack_pattern!(view(alpha_patterns, :, i), det.alpha, n_int)
+    _pack_pattern!(view(beta_patterns, :, i), det.beta, n_int)
+  end
+  
+  # Write alpha and beta patterns
+  status = TREXIO.trexio_write_determinant_alpha(trexio, alpha_patterns)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to write determinant.alpha with status $status"
+  
+  status = TREXIO.trexio_write_determinant_beta(trexio, beta_patterns)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to write determinant.beta with status $status"
+  
+  # Write coefficients using standard TREXIO field
+  status = TREXIO.trexio_write_determinant_coefficient(trexio, Vector{Float64}(coefficients))
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to write determinant.coefficient with status $status"
+  
+  return TREXIO.TREXIO_SUCCESS
+end
+
+"""
+    _pack_pattern!(dest::AbstractVector{Int64}, pattern::OPattern, n_int::Int) where OPattern
+
+Pack an orbital pattern into an array of Int64 values.
+Orbital `i` (1-indexed) is stored in bit `(i-1) % 64` of integer `(i-1) ÷ 64 + 1`.
+"""
+function _pack_pattern!(dest::AbstractVector{Int64}, pattern::OPattern, n_int::Int) where OPattern
+  p = UInt128(pattern)  # promote to large enough type for shifting
+  for k in 1:n_int
+    dest[k] = Int64(p & 0xffffffffffffffff)
+    p >>= 64
+  end
+end
+
+"""
+    _unpack_pattern(src::AbstractVector{Int64}, ::Type{OPattern}) where OPattern -> OPattern
+
+Unpack an array of Int64 values into an orbital pattern.
+"""
+function _unpack_pattern(src::AbstractVector{Int64}, ::Type{OPattern}) where OPattern
+  result = OPattern(0)
+  for k in length(src):-1:1
+    result = (result << 64) | OPattern(UInt64(src[k]))
+  end
+  return result
+end
+
+"""
+    read_trexio_determinants(trexio::TrexioFile; OPattern::Type=UInt64) 
+      -> (Vector{SimpleDeterminant{OPattern}}, Vector{Float64})
+
+Read determinants and CI coefficients from TREXIO file.
+
+# Arguments
+- `trexio::TrexioFile`: Open TREXIO file handle
+- `OPattern::Type`: Orbital pattern type (default: UInt64, use UInt128 for >64 orbitals)
+
+# Returns
+- `determinants::Vector{SimpleDeterminant{OPattern}}`: Vector of determinants
+- `coefficients::Vector{Float64}`: CI coefficients
+
+# Example
+```julia
+using ElemCo
+open_trexio("input.h5", "r") do trexio
+    dets, coeffs = read_trexio_determinants(trexio)
+    # For systems with >64 orbitals:
+    # dets, coeffs = read_trexio_determinants(trexio; OPattern=UInt128)
+end
+```
+"""
+function read_trexio_determinants(trexio::TrexioFile; OPattern::Type=UInt64)
+  # Check if determinants exist using extended format
+  if !TREXIO.trexio_has_determinant_alpha(trexio)
+    return SimpleDeterminant{OPattern}[], Float64[]
+  end
+  
+  # Read n_int
+  n_int, status = TREXIO.trexio_read_determinant_n_int(trexio)
+  if status != TREXIO.TREXIO_SUCCESS
+    error("Failed to read determinant.n_int with status $status")
+  end
+  
+  # Verify OPattern is large enough
+  pattern_bits = sizeof(OPattern) * 8
+  required_bits = n_int * 64
+  if required_bits > pattern_bits
+    error("OPattern type ($OPattern with $pattern_bits bits) too small for n_int=$n_int ($required_bits bits required). Use UInt128 or larger.")
+  end
+  
+  # Read number of determinants
+  n_dets, status = TREXIO.trexio_read_determinant_num(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read determinant.num with status $status"
+  
+  # Read alpha and beta patterns
+  alpha_patterns, status = TREXIO.trexio_read_determinant_alpha(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read determinant.alpha with status $status"
+  
+  beta_patterns, status = TREXIO.trexio_read_determinant_beta(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read determinant.beta with status $status"
+  
+  # Read coefficients
+  coefficients, status = TREXIO.trexio_read_determinant_coefficient(trexio)
+  @assert status == TREXIO.TREXIO_SUCCESS "Failed to read determinant.coefficient with status $status"
+  
+  # Unpack determinants
+  determinants = Vector{SimpleDeterminant{OPattern}}(undef, n_dets)
+  for i in 1:n_dets
+    alpha = _unpack_pattern(view(alpha_patterns, :, i), OPattern)
+    beta = _unpack_pattern(view(beta_patterns, :, i), OPattern)
+    determinants[i] = SimpleDeterminant(alpha, beta)
+  end
+  
+  return determinants, coefficients
+end
+
+"""
+    has_trexio_determinants(trexio::TrexioFile) -> Bool
+
+Check if determinants are stored in the TREXIO file (extended format with separate alpha/beta).
+
+Returns `true` if determinant data with extended alpha/beta format is found.
+"""
+function has_trexio_determinants(trexio::TrexioFile)
+  return TREXIO.trexio_has_determinant_alpha(trexio) && 
+         TREXIO.trexio_has_determinant_beta(trexio) &&
+         TREXIO.trexio_has_determinant_n_int(trexio)
+end
diff --git a/src/scf/bohf.jl b/src/scf/bohf.jl
index bff4b586..82d61f92 100644
--- a/src/scf/bohf.jl
+++ b/src/scf/bohf.jl
@@ -13,28 +13,11 @@ using ..ElemCo.FciDumps
 using ..ElemCo.OrbTools
 using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
+using ..ElemCo.Wavefunctions
 
 export bohf, bouhf
 export guess_boorb
 
-"""
-    left_from_right(cMOr::SpinMatrix)
-
-  Calculate left BO-MO coefficients from right BO-MO coefficients.
-"""
-function left_from_right(cMOr::SpinMatrix{T}) where {T}
-  if is_restricted(cMOr)
-    cMOl = SpinMatrix((inv(cMOr[1]))')
-    restrict!(cMOl)
-  else
-    cMOl = SpinMatrix{T}()
-    for ispin = 1:2
-      cMOl[ispin] = (inv(cMOr[ispin]))'
-    end
-  end
-  return cMOl
-end
-
 """
     guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
 
@@ -59,11 +42,11 @@ function guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
   elseif guess == :GWH || guess == :gwh
     cMOr = guess_bo_gwh(EC, uhf)
   elseif guess == :ORB || guess == :orb
-    cMOr = load_orbitals(EC, EC.options.wf.orb)
+    cMOr = load_rotations(EC)
   else
     error("Unknown guess for MO coefficients: ", guess)
   end
-  cMOl = left_from_right(cMOr)
+  cMOl = left_from_right_rotations(cMOr)
   cMOl, cMOr = heatup(EC, cMOl, cMOr, EC.options.scf.temperature_guess) 
   return cMOl, cMOr
 end
@@ -74,7 +57,7 @@ end
   Guess BO-MO coefficients (right) from core Hamiltonian.
 """
 function guess_bo_hcore(EC::ECInfo, uhf)
-  CMOr_final = SpinMatrix()
+  cMOr_final = SpinMatrix{Float64}()
   if uhf
     spins = [:α, :β]
     if !EC.fd.uhf
@@ -91,9 +74,9 @@ function guess_bo_hcore(EC::ECInfo, uhf)
     isp += 1
   end
   if !uhf
-    restrict!(CMOr_final)
+    restrict!(cMOr_final)
   end
-  return CMOr_final
+  return cMOr_final
 end
 
 """
@@ -149,7 +132,7 @@ function closed_shell_heatup(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix, tem
   fock = gen_fock(EC, den4temp)
   ϵ, cMOr_new = eigen(fock)
   cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ)
-  cMOl = left_from_right(cMOr)
+  cMOl = left_from_right_rotations(cMOr)
   return cMOl, cMOr
 end
 
@@ -175,7 +158,7 @@ function unrestricted_heatup(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix, tem
   for (ispin, sp) = enumerate(['o', 'O'])
     ϵ, cMOr_new = eigen(fock[ispin])
     cMOr_out[ispin], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ)
-    cMOl_out[ispin] = left_from_right(cMOr_out[ispin])
+    cMOl_out[ispin] = left_from_right_rotations(cMOr_out[ispin])
   end
   return cMOl_out, cMOr_out
 end
@@ -264,6 +247,7 @@ function bohf(EC::ECInfo)
       ϵ_new = zeros(Complex{Float64}, norb)
       cMOr_new = zeros(Complex{Float64}, norb, norb)
       ϵ_new[occ],cMOr_new[occ,occ] = eigen(fock[occ,occ])
+      println("eigenvalues occupied: ", ϵ_new[occ])
       ϵ_new[vir],cMOr_new[vir,vir] = eigen(fock[vir,vir])
     else
       perform!(diis, [fock], [Δfock])
@@ -272,17 +256,16 @@ function bohf(EC::ECInfo)
     end
     t1 = print_time(EC, t1, "diagonalize Fock matrix", 2)
     cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ_new)
+    cMOr[1], cMOl[1] = balance_norms!(cMOr[1])
     restrict!(cMOr)
-    cMOl[1] = (inv(cMOr[1]))'
     restrict!(cMOl)
     # display(ϵ)
   end
   println("BO-HF energy: ", EHF)
   flush(stdout)
   delete_temporary_files!(EC)
-  save!(EC, EC.options.wf.orb, cMOr[1], description="BOHF right orbitals")
-  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl[1], description="BOHF left orbitals")
-  return EHF
+  dump_rotations(EC, cMOr; type="BO-HF", energies=ϵ, biorthogonal=true)
+  return OutDict("HF"=>(EHF, "closed-shell BO-HF energy"), "E"=>(EHF, "closed-shell BO-HF energy"))
 end
 
 """ 
@@ -363,7 +346,7 @@ function bouhf(EC::ECInfo)
         ϵ_new, cMOr_new = eigen(fock[ispin])
       end
       cMOr[ispin], ϵ[ispin] = rotate_eigenvectors_to_real(cMOr_new, ϵ_new)
-      cMOl[ispin] = (inv(cMOr[ispin]))'
+      cMOr[ispin], cMOl[ispin] = balance_norms!(cMOr[ispin])
     end
     t1 = print_time(EC, t1, "diagonalize Fock matrix", 2)
     # display(ϵ)
@@ -371,12 +354,8 @@ function bouhf(EC::ECInfo)
   println("BO-UHF energy: ", EHF)
   flush(stdout)
   delete_temporary_files!(EC)
-  save!(EC, EC.options.wf.orb, cMOr..., description="BOHF right orbitals")
-  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl..., description="BOHF left orbitals")
-  return EHF
+  dump_rotations(EC, cMOr; type="BO-UHF", energies=ϵ, biorthogonal=true)
+  return OutDict("UHF"=>(EHF, "BO-UHF energy"), "HF"=>(EHF, "BO-UHF energy"), "E"=>(EHF, "BO-UHF energy"))
 end
 
-
-
-
 end # module BOHF
diff --git a/src/scf/dfhf.jl b/src/scf/dfhf.jl
index 8e98202e..1fcd2e8b 100644
--- a/src/scf/dfhf.jl
+++ b/src/scf/dfhf.jl
@@ -40,7 +40,11 @@ function dfhf(EC::ECInfo)
     bfit = generate_basis(EC, "jkfit")
   end
   t1 = print_time(EC, t1, "generate AO-DF integrals", 2)
-  cMO = guess_orb(EC, guess)
+  # Try to load starting orbitals from wf.start
+  cMO, loaded = try_load_starting_orbitals(EC)
+  if !loaded
+    cMO = guess_orb(EC, guess)
+  end
   t1 = print_time(EC, t1, "guess orbitals", 2)
   @assert is_restricted(cMO) "DF-HF only implemented for closed-shell"
   cMO = cMO.α
@@ -88,8 +92,8 @@ function dfhf(EC::ECInfo)
   println("DF-HF energy: ", EHF)
   draw_endline()
   delete_temporary_files!(EC)
-  save!(EC, "e_m", ϵ, description="DFHF orbital energies")
-  save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals")
+  occupations = [2*ones(length(SP['o'])); zeros(length(SP['v']))]
+  dump_orbitals(EC, SpinMatrix(cMO); type="DF-HF", energies=ϵ, occupations=occupations)
   return OutDict("HF"=>(EHF, "closed-shell DF-HF energy"), "E"=>(EHF, "closed-shell DF-HF energy"))
 end
 
@@ -170,10 +174,12 @@ function dfhf_positron(EC::ECInfo)
   println("DF-HF energy: ", EHF)
   draw_endline()
   delete_temporary_files!(EC)
-  save!(EC, "e_m", ϵ, description="DFHF orbital energies")
-  save!(EC, EC.options.wf.eps_pos, ε_pos, description="DFHF positron orbital energies")
-  save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals")
-  save!(EC, EC.options.wf.orb_pos, cPO, description="DFHF positron orbitals")
+  open_dump(EC, "w") do io
+    occupations = [2*ones(length(SP['o'])); zeros(length(SP['v']))]
+    dump_orbitals(io, EC, SpinMatrix(cMO); type="DF-HF", energies=ϵ, occupations=occupations, MO="mo")
+    occupations = [1.0; zeros(length(SP['m'])-1)]
+    dump_orbitals(io, EC, SpinMatrix(cPO); type="DF-HF positron", energies=ε_pos, occupations=occupations, MO="po")
+  end
   return OutDict("HF"=>(EHF, "closed-shell DF-HF+ energy"), "E"=>(EHF, "closed-shell DF-HF+ energy"))
 end
 
@@ -202,7 +208,11 @@ function dfuhf(EC::ECInfo)
     bfit = generate_basis(EC, "jkfit")
   end
   t1 = print_time(EC, t1, "generate AO-DF integrals", 2)
-  cMO = guess_orb(EC, guess)
+  # Try to load starting orbitals from wf.start
+  cMO, loaded = try_load_starting_orbitals(EC)
+  if !loaded
+    cMO = guess_orb(EC, guess)
+  end
   t1 = print_time(EC, t1, "guess orbitals", 2)
   unrestrict!(cMO)
   ϵ = [zeros(norb), zeros(norb)] 
@@ -255,9 +265,9 @@ function dfuhf(EC::ECInfo)
   println("DF-UHF energy: ", EHF)
   draw_endline()
   delete_temporary_files!(EC)
-  save!(EC, "e_m", ϵ[1], description="DFUHF spin-up orbital energies")
-  save!(EC, "e_M", ϵ[2], description="DFUHF spin-down orbital energies")
-  save!(EC, EC.options.wf.orb, cMO..., description="DFUHF orbitals")
+  occupationsa = [ones(length(SP['o'])); zeros(length(SP['v']))]
+  occupationsb = [ones(length(SP['O'])); zeros(length(SP['V']))]
+  dump_orbitals(EC, cMO; type="DF-UHF", energies=ϵ, occupations=(occupationsa, occupationsb))
   return OutDict("UHF"=>(EHF,"DF-UHF energy"), "HF"=>(EHF,"DF-UHF energy"), "E"=>(EHF,"DF-UHF energy"))
 end
 
diff --git a/src/scf/dfmcscf.jl b/src/scf/dfmcscf.jl
index b4c3f664..b0ad0e7b 100644
--- a/src/scf/dfmcscf.jl
+++ b/src/scf/dfmcscf.jl
@@ -9,6 +9,8 @@ using ..ElemCo.TensorTools
 using ..ElemCo.OrbTools
 using ..ElemCo.DFTools
 using ..ElemCo.DFHF
+using ..ElemCo.QMTensors
+using ..ElemCo.Wavefunctions
 
 export dfmcscf
 
@@ -1045,6 +1047,11 @@ function dfmcscf(EC::ECInfo)
     println("Not converged!")
   end
   delete_temporary_files!(EC)
+  occupations = zeros(size(cMO,2))
+  occupations[EC.space['d']] .= 2.0
+  occupations[EC.space['a']] .= 1.0 # TODO: use the real occupation numbers from 1RDM
+  ϵ = diag(prev_fock_MO+prev_fockClosed_MO)
+  dump_orbitals(EC, SpinMatrix(cMO); type="DF-MCSCF", energies=ϵ, occupations=occupations)
   return E+Enuc
 end
 end #module
diff --git a/src/scf/fockfactory.jl b/src/scf/fockfactory.jl
index 2c7d0c88..09542fb1 100644
--- a/src/scf/fockfactory.jl
+++ b/src/scf/fockfactory.jl
@@ -8,6 +8,7 @@ end
 using LinearAlgebra
 #BLAS.set_num_threads(1)
 using Buffers
+using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.QMTensors
 using ..ElemCo.TensorTools
@@ -61,12 +62,12 @@ function gen_fock(EC::ECInfo, spincase::Symbol)
 end
 
 """ 
-    gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec)
+    gen_density_matrix(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix, occvec)
 
   Generate ``D_{μν}=C^l_{μi} C^r_{νi}`` with ``i`` defined by `occvec`.
   Only real part of ``D_{μν}`` is kept.
 """ 
-function gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec)
+function gen_density_matrix(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix, occvec)
   CMOlo = CMOl[:,occvec]
   CMOro = CMOr[:,occvec]
   @mtensor den[r,s] := CMOlo[r,i]*CMOro[s,i]
@@ -79,12 +80,12 @@ function gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec)
 end
 
 """ 
-    gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occupation)
+    gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix, occupation)
 
   Generate ``D_{μν}=C^l_{μi} C^r_{νi} n_i`` with ``n_i`` provided in `occupation`.
   Only real part of ``D_{μν}`` is kept.
 """ 
-function gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occupation)
+function gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix, occupation)
   @assert length(occupation) == size(CMOr,2) "Wrong occupation vector length!"
   CMOrn = CMOr .* occupation'
   @mtensor den[r,s] := CMOl[r,i]*CMOrn[s,i]
@@ -97,11 +98,11 @@ function gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occupat
 end
 
 """ 
-    gen_fock(EC::ECInfo, den::Matrix)
+    gen_fock(EC::ECInfo, den::AbstractMatrix)
 
   Calculate closed-shell fock matrix from FCIDump integrals and density matrix `den`. 
 """
-function gen_fock(EC::ECInfo, den::Matrix)
+function gen_fock(EC::ECInfo, den::AbstractMatrix)
   @mtensor begin 
     fock[p,q] := integ1(EC.fd,:α)[p,q] 
     fock[p,q] += ints2(EC,"::::",:α)[p,r,q,s] * den[r,s]
@@ -111,11 +112,11 @@ function gen_fock(EC::ECInfo, den::Matrix)
 end
 
 """ 
-    gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix)
+    gen_fock(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix)
 
   Calculate closed-shell fock matrix from FCIDump integrals and orbitals `CMOl`, `CMOr`. 
 """
-function gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix)
+function gen_fock(EC::ECInfo, CMOl::AbstractMatrix, CMOr::AbstractMatrix)
   @assert EC.space['o'] == EC.space['O'] # closed-shell
   occ2 = EC.space['o']
   den = gen_density_matrix(EC, CMOl, CMOr, occ2)
@@ -128,13 +129,13 @@ function gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix)
 end
 
 """ 
-    gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix)
+    gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractMatrix, CMOr::AbstractMatrix)
 
   Calculate UHF fock matrix from FCIDump integrals for `spincase`∈{`:α`,`:β`} and orbitals `CMOl`, `CMOr` and
   orbitals for the opposite-spin `CMOlOS` and `CMOrOS`. 
 """
-function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix,
-                  CMOlOS::Matrix, CMOrOS::Matrix)
+function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractMatrix, CMOr::AbstractMatrix,
+                  CMOlOS::AbstractMatrix, CMOrOS::AbstractMatrix)
   if spincase == :α
     denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['O'])
     @mtensor fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
@@ -153,13 +154,13 @@ function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix,
 end
 
 """ 
-    gen_fock(EC::ECInfo, spincase::Symbol, den::Matrix, denOS::Matrix)
+    gen_fock(EC::ECInfo, spincase::Symbol, den::AbstractMatrix, denOS::AbstractMatrix)
 
   Calculate UHF fock matrix from FCIDump integrals and density matrices `den` (for `spincase`) 
   and `denOS` (opposite spin to `spincase`). 
 """
 function gen_fock(EC::ECInfo, spincase::Symbol, 
-                  den::Matrix, denOS::Matrix)
+                  den::AbstractMatrix, denOS::AbstractMatrix)
   if spincase == :α
     @mtensor fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
   else
@@ -195,11 +196,11 @@ function gen_ufock(EC::ECInfo, den::SpinMatrix)
 end
 
 """ 
-    gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit)
+    gen_dffock(EC::ECInfo, cMO::AbstractMatrix, bao, bfit)
 
   Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis.
 """
-function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit)
+function gen_dffock(EC::ECInfo, cMO::AbstractMatrix, bao, bfit)
   PL = load2idx(EC, "C_PL")
   hsmall = load2idx(EC, "h_AA")
   @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
@@ -310,12 +311,12 @@ function gen_dffock(EC::ECInfo, cMO::SpinMatrix, bao, bfit)
 end
 
 """
-    gen_dffock(EC::ECInfo, cMO::Matrix{Float64})
+    gen_dffock(EC::ECInfo, cMO::AbstractMatrix)
 
   Compute closed-shell DF-HF Fock matrix in AO basis
   (using precalculated Cholesky-decomposed integrals).
 """
-function gen_dffock(EC::ECInfo, cMO::Matrix{Float64})
+function gen_dffock(EC::ECInfo, cMO::AbstractMatrix)
   @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
   occ2 = EC.space['o']
   CMO2 = cMO[:,occ2]
@@ -346,13 +347,13 @@ function gen_dffock(EC::ECInfo, cMO::Matrix{Float64})
 end
 
 """
-    gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, cPO::Matrix{Float64})
+    gen_dffock(EC::ECInfo, cMO::AbstractMatrix, cPO::AbstractMatrix)
 
   Compute closed-shell DF-HF Fock matrix and the positron
   Fock matrix in AO basis  (using precalculated Cholesky-
   decomposed integrals and density matrices).
 """
-function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, cPO::Matrix{Float64})
+function gen_dffock(EC::ECInfo, cMO::AbstractMatrix, cPO::AbstractMatrix)
   #TODO: rewrite with loops to reduce memory usage
   @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
   occ2 = EC.space['o']
diff --git a/src/scf/orbtools.jl b/src/scf/orbtools.jl
index 0e8b5ac1..006812ab 100644
--- a/src/scf/orbtools.jl
+++ b/src/scf/orbtools.jl
@@ -15,9 +15,12 @@ using ..ElemCo.QMTensors
 using ..ElemCo.TensorTools
 using ..ElemCo.Wavefunctions
 
-export guess_orb, guess_pos_orb, load_orbitals, orbital_energies, load_positron_orbitals, load_epsilon, load_positron_epsilon, load_occupations, load_positron_occupations
+export guess_orb, guess_pos_orb, load_orbitals, load_rotations, load_left_right_rotations
+export orbital_energies, load_positron_orbitals 
 export show_orbitals
 export rotate_orbs, rotate_orbs!, normalize_phase!
+export try_load_starting_orbitals
+export left_from_right_rotations, project_onto_basis
 
 """
     guess_hcore(EC::ECInfo)
@@ -96,8 +99,7 @@ function guess_orb(EC::ECInfo, guess::Symbol)
   elseif guess == :GWH || guess == :gwh
     return guess_gwh(EC)
   elseif guess == :ORB || guess == :orb
-    orbs = load_all(EC, EC.options.wf.orb, Val(2))
-    return SpinMatrix(orbs...)
+    return load_orbitals(EC)
   else
     error("unknown guess type")
     return SpinMatrix()
@@ -113,10 +115,11 @@ end
   See [`ScfOptions.guess`](@ref ECInfos.ScfOptions) for possible values.
 
 """
-
 function guess_pos_orb(EC::ECInfo, guess::Symbol)
   if guess == :HCORE || guess == :hcore
     return guess_pos_hcore(EC)
+  elseif guess == :ORB || guess == :orb
+    return load_positron_orbitals(EC)
   else
     error("unknown guess type")
     return SpinMatrix()
@@ -124,69 +127,108 @@ function guess_pos_orb(EC::ECInfo, guess::Symbol)
 end
 
 """
-    load_orbitals(EC::ECInfo, orbsfile::String="")
+    load_orbitals(EC::ECInfo; start::Bool=false)
 
-  Load (last) orbitals.
-  
-  - from file `orbsfile` if not empty
-  - from file [`WfOptions.orb`](@ref ECInfos.WfOptions) if not empty
-  - error if all files are empty
+  Load (last) orbitals from file [`WfOptions.dump`](@ref ECInfos.WfOptions). 
 
+  If `start=true`, load from `wf.start` instead.
+  If the basis has changed, the orbitals will be projected onto the new basis.
   Returns `::SpinMatrix`. 
 """
-function load_orbitals(EC::ECInfo, orbsfile::String="")
-  if !isempty(strip(orbsfile))
-    # orbsfile will be used
-  elseif !isempty(strip(EC.options.wf.orb))
-    orbsfile = EC.options.wf.orb
-  else
-    error("no orbitals found")
-  end
-  return SpinMatrix(load_all(EC, orbsfile, Val(2))...)
+function load_orbitals(EC::ECInfo; start::Bool=false)
+  cMO, type, basis = fetch_orbitals(EC; start=start)
+  current_basis = generate_basis(EC, "ao")
+  return project_onto_basis(cMO, basis, current_basis; check=true)
 end
 
 """
-    load_positron_orbitals(EC::ECInfo, orbsfile::String="")
+    try_load_starting_orbitals(EC::ECInfo) -> (SpinMatrix, Bool)
+
+  Try to load starting orbitals from `wf.start` file.
 
-  Load (last) positron orbitals.
+  If `wf.start` is set, load and project orbitals from that file.
   
-  - from file `orbsfile` if not empty
-  - from file [`WfOptions.orb_pos`](@ref ECInfos.WfOptions) if not empty
-  - error if all files are empty
+  Returns `(cMO, loaded)` where `loaded` indicates if orbitals were successfully loaded.
+  If no orbitals are available, returns `(SpinMatrix{Float64}(), false)`.
+"""
+function try_load_starting_orbitals(EC::ECInfo)
+  if EC.options.wf.start == "" 
+    return SpinMatrix{Float64}(), false
+  end
+  if has_dumpfile(EC; start=true)
+    println("Loading starting orbitals from ", EC.options.wf.start, " ...")
+    cMO = load_orbitals(EC; start=true)
+    return cMO, true
+  end
+  println("Warning: Start file ", EC.options.wf.start, " not found.")
+  return SpinMatrix{Float64}(), false
+end
 
-  Returns `::SpinMatrix`. 
 """
-function load_positron_orbitals(EC::ECInfo, orbsfile::String="")
-  if !isempty(strip(orbsfile))
-    # orbsfile will be used
-  elseif !isempty(strip(EC.options.wf.orb))
-    orbsfile = EC.options.wf.orb_pos
+    left_from_right_rotations(cMOr::SpinMatrix)
+
+  Calculate left biorthogonal rotation coefficients from right BO coefficients.
+"""
+function left_from_right_rotations(cMOr::SpinMatrix{T}) where {T}
+  if is_restricted(cMOr)
+    cMOl = SpinMatrix((inv(cMOr[1]))')
+    restrict!(cMOl)
   else
-    error("no orbitals found")
+    cMOl = SpinMatrix{T}()
+    for ispin = 1:2
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
   end
-  return load_all(EC, orbsfile, Val(2))
+  return cMOl
 end
 
 """
-    load_positron_epsilon(EC::ECInfo, epsfile::String="")
+    load_rotations(EC::ECInfo)
 
-  Load (last) positron orbital energies.
-  
-  - from file `epsfile` if not empty
-  - from file [`WfOptions.ϵ_pos`](@ref ECInfos.WfOptions) if not empty
-  - error if all files are empty
+  Load (last) orbital rotations from file [`WfOptions.dump`](@ref ECInfos.WfOptions).
 
   Returns `::SpinMatrix`. 
 """
-function load_positron_epsilon(EC::ECInfo, epsfile::String="")
-  if !isempty(strip(epsfile))
-    # epsfile will be used
-  elseif !isempty(strip(EC.options.wf.eps_pos))
-    epsfile = EC.options.wf.eps_pos
+function load_rotations(EC::ECInfo)
+  cRot, type = fetch_rotations(EC)
+  if !is_rotation(type)
+    error("Dump file does not contain orbital rotations")
+  end
+  return cRot
+end
+
+"""
+    load_left_right_rotations(EC::ECInfo) -> (left::SpinMatrix, right::SpinMatrix)
+
+  Load (last) left and right orbital rotations from file [`WfOptions.dump`](@ref ECInfos.WfOptions).
+
+  If the type of the rotations does not contain the word `biorthogonal`, 
+  the same rotation is returned for left and right (can be checked with `===`).
+"""
+function load_left_right_rotations(EC::ECInfo)
+  cRot, type = fetch_rotations(EC)
+  if !is_rotation(type)
+    error("Dump file does not contain orbital rotations")
+  end
+  if is_biorthogonal(type)
+    cRotL = left_from_right_rotations(cRot)
+    return cRotL, cRot
   else
-    error("no orbitals found")
+    return cRot, cRot
   end
-  return load(EC, epsfile)
+end
+
+"""
+    load_positron_orbitals(EC::ECInfo)
+
+  Load (last) positron orbitals from file [`WfOptions.dump`](@ref ECInfos.WfOptions).
+  
+  Returns `::SpinMatrix`. 
+"""
+function load_positron_orbitals(EC::ECInfo)
+  cMO, type, basis = fetch_orbitals(EC; MO="po")
+  current_basis = generate_basis(EC, "ao")
+  return project_onto_basis(cMO, basis, current_basis; check=true)
 end
 
 """
@@ -210,12 +252,15 @@ end
 """
     rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)
 
-  Rotate orbitals `orb1` and `orb2` from [`WfOptions.orb`](@ref ECInfos.WfOptions) 
+  Rotate orbitals `orb1` and `orb2` from [`WfOptions.dump`](@ref ECInfos.WfOptions) 
   by `angle` degrees. For unrestricted orbitals, `spin` can be `:α` or `:β`.
 """
 function rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)
-  cMO = load_orbitals(EC)
-  descr = file_description(EC, EC.options.wf.orb)
+  cMO, descr = fetch_rotations(EC)
+  basis = BasisSet()
+  if !is_rotation(descr)
+    cMO, descr, basis = fetch_orbitals(EC)
+  end
   if is_restricted(cMO)
     cMOrot = cMO[1]
   else
@@ -223,10 +268,10 @@ function rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)
   end
   rotate_orbs!(cMOrot, orb1, orb2, angle)
   descr *= " rot$(orb1)&$(orb2)by$(angle)"
-  if is_restricted(cMO)
-    save!(EC, EC.options.wf.orb, cMO[1], description=descr)
+  if isempty(basis)
+    dump_rotations(EC, cMO; type=descr)
   else
-    save!(EC, EC.options.wf.orb, cMO..., description=descr)
+    dump_orbitals(EC, cMO; basis=basis, type=descr)
   end
 end
 
@@ -250,15 +295,13 @@ end
 """
     show_orbitals(EC::ECInfo, range=nothing)
 
-  Print the MO coefficients in [`WfOptions.orb`](@ref ECInfos.WfOptions) 
+  Print the MO coefficients in [`WfOptions.dump`](@ref ECInfos.WfOptions) 
   with respect to the atomic orbitals.
   
   `range` is a range of molecular orbitals to be printed.
 """
 function show_orbitals(EC::ECInfo, range=nothing)
-  basis = generate_basis(EC, "ao")
-  cMO = load_orbitals(EC)
-  descr = file_description(EC, EC.options.wf.orb)
+  cMO, descr, basis = fetch_orbitals(EC)
   if isnothing(range)
     range = 1:size(cMO, 2)
   end
@@ -322,4 +365,28 @@ function normalize_phase!(cMO)
   end
 end
 
+"""
+    project_onto_basis(cMO::SpinMatrix, old_basis::BasisSet, new_basis::BasisSet; check=false)
+
+  Project the MO coefficients onto a new basis.
+
+If `check` is true, the function will check whether the projection is needed and return the same
+array `cMO` if it is not (i.e., it can be checked with `===`).
+"""
+function project_onto_basis(cMO::SpinMatrix, old_basis::BasisSet, new_basis::BasisSet; check=false)
+  SAO = overlap(new_basis)
+  proj = inv(SAO) * overlap(new_basis, old_basis)
+  if check && SAO*proj ≈ SAO
+    return cMO
+  end
+  if is_restricted(cMO)
+    cMO_new = proj * cMO[1]
+    return SpinMatrix(cMO_new)
+  else
+    cMO_newα = proj * cMO[1]
+    cMO_newβ = proj * cMO[2]
+    return SpinMatrix(cMO_newα, cMO_newβ)
+  end
+end
+
 end #module
diff --git a/src/solvers/davidson.jl b/src/solvers/davidson.jl
index 5de83d9f..9e264838 100644
--- a/src/solvers/davidson.jl
+++ b/src/solvers/davidson.jl
@@ -6,9 +6,14 @@ module DavidsonSolver
 using LinearAlgebra
 using ..ElemCo.MIO
 using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
 
 export Davidson, perform!
-export addvecs!, diagonalize, orthogonalize!, dav_normalize!
+
+export add_trial_vector!, get_current_trial_vector!, add_product_vector!
+export get_residual!, get_eigenvector, get_eigenvector!
+export refresh!, do_refresh
+#export get_left_eigenvector
 
 """
   Davidson object
@@ -18,10 +23,14 @@ mutable struct Davidson
   maxdav::Int
   """ number of states """
   nstates::Int
+  """ state index of each trial vector """
+  states::Vector{Int}
   """ files for trial vectors """
   tvecfiles::Vector{String}
   """ files for product vectors """
   prodfiles::Vector{String}
+  """ files for eigenvectors """
+  eigvecfiles::Vector{String}
   """ size of the Davidson space 
   (i.e., number of trial vectors with corresponding product vectors) """
   nDim::Int
@@ -29,8 +38,14 @@ mutable struct Davidson
   nDimTrial::Int
   """ effective matrix """
   hmat::Matrix{Float64}
-  """ overlap matrix (length=0 for hermitian Davidson algorithm) """
+  """ overlap matrix (length=0 for davidson.use_overlap=false (always there for non-hermitian)) """
   smat::Matrix{Float64}
+  """ eigenvalues """
+  eigvals::Vector{Float64}
+  """ eigenvectors in the trial space """
+  eigvecs::Matrix{Float64}
+  """ hermitian flag """
+  hermitian::Bool
   """
     Davidson(EC::ECInfo, nstates=1; maxdav::Int = EC.options.davidson.maxdav, hermitian::Bool = true)
   
@@ -41,33 +56,41 @@ mutable struct Davidson
       maxdav = EC.options.davidson.maxdav
     end
     maxdav_tot = maxdav*nstates
-    tvecfiles = [ fullfilename(EC, "tvec"*string(i)) for i in 1:maxdav_tot ]
-    prodfiles = [ fullfilename(EC, "prod"*string(i)) for i in 1:maxdav_tot ]
+    states = zeros(Int, maxdav_tot)
+    tvecfiles = [ fullfilename(EC, "dav_tvec"*string(i)) for i in 1:maxdav_tot ]
+    prodfiles = [ fullfilename(EC, "dav_prod"*string(i)) for i in 1:maxdav_tot ]
+    eigvecfiles = [ fullfilename(EC, "dav_eigvec"*string(i)) for i in 1:nstates ]
     for i in 1:maxdav_tot
-      add_file!(EC, "tvec"*string(i), "tmp", overwrite=true)
-      add_file!(EC, "prod"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "dav_tvec"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "dav_prod"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "dav_eigvec"*string(i), "tmp", overwrite=true)
     end
-    if hermitian
-      new(maxdav, nstates, tvecfiles, prodfiles, 0, 0, zeros(maxdav_tot,maxdav_tot), zeros(0,0))
+    if hermitian && !EC.options.davidson.use_overlap
+      smat = zeros(0,0)
     else
-      new(maxdav, nstates, tvecfiles, prodfiles, 0, 0, zeros(maxdav_tot,maxdav_tot), zeros(maxdav_tot,maxdav_tot))
+      smat = zeros(maxdav_tot,maxdav_tot)
     end
+    eigvals = zeros(nstates)
+    eigvecs = zeros(maxdav_tot, nstates)
+    new(maxdav, nstates, states, tvecfiles, prodfiles, eigvecfiles, 0, 0, 
+        zeros(maxdav_tot,maxdav_tot), smat, eigvals, eigvecs, hermitian)
   end
 end
 
 """
-    hermitian(dav::Davidson)
+    use_overlap(dav::Davidson)
 
-  Check if Davidson object is hermitian.
+  Check if smat is used.
 """
-hermitian(dav::Davidson) = length(dav.smat) == 0
+use_overlap(dav::Davidson) = length(dav.smat) > 0
 
 """
-    savetvecs(dav::Davidson, vecs)
+    savetvecs(dav::Davidson, vecs, state)
   
-  Save trial vectors to next file.
+  Save trial vectors to next file and store state index.
 """
-function savetvecs(dav::Davidson, vecs)
+function savetvecs(dav::Davidson, vecs, state)
+  dav.states[dav.nDimTrial] = state
   miosave(dav.tvecfiles[dav.nDimTrial], vecs...)
 end
 
@@ -80,6 +103,15 @@ function saveprods(dav::Davidson, vecs)
   miosave(dav.prodfiles[dav.nDim], vecs...)
 end
 
+"""
+    saveeigvecs(dav::Davidson, vecs, state)
+
+  Save eigenvectors to file for `state`.
+"""
+function saveeigvecs(dav::Davidson, vecs, state)
+  miosave(dav.eigvecfiles[state], vecs...)
+end
+
 """
     loadvecs(file)
 
@@ -142,250 +174,324 @@ function combine!(dav::Davidson, outvec, vecfiles, coeffs)
 end
 
 """
-    update_Heff!(dav::Davidson, tvecs, prods)
+    custom_dot(customdots, tens, vecs, state=0)
 
-  Update effective Hamiltonian matrix.
+  Compute dot product of vectors
+  using custom dot-product functions `customdots::Tuple`.
 
-  `tvecs` and `prods` are trial and product vectors (for one state) 
-  for the current iteration of Davidson algorithm (stored at dav.nDim position).
+  `customdots` is a `Tuple` of custom dot-product functions for each tensor in the product
+  vector of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
+  If `customdots` is empty, the standard dot product is used.
+  `vecs` are reshaped to the shape of tensors `tens`.
 """
-function update_Heff!(dav::Davidson, tvecs, prods)
-  for i in 1:dav.nDim-1
-    vec = loadprods(dav, i)
-    res = tvecs ⋅ vec
-    dav.hmat[dav.nDim,i] = res
-    if hermitian(dav)
-      dav.hmat[i,dav.nDim] = res
+function custom_dot(customdots, tens, vecs, state=0)
+  if length(customdots) == 0
+    return vecs ⋅ tens
+  end
+  @assert length(tens) == length(customdots)
+  @assert length(tens) == length(vecs)
+  dot::Float64 = 0.0
+  for i in eachindex(tens)
+    if state > 0
+      dot += dispatch(customdots[i], tens[i], vecs[i], state)
     else
-      vec = loadtvecs(dav, i)
-      res = vec ⋅ prods 
-      dav.hmat[i,dav.nDim] = res
-      # update S matrix
-      res = vec ⋅ tvecs
-      dav.smat[i,dav.nDim] = res
-      dav.smat[dav.nDim,i] = res
+      dot += dispatch(customdots[i], tens[i], vecs[i])
     end
   end
-  if !hermitian(dav)
-    thisDot = tvecs ⋅ tvecs
-    dav.smat[dav.nDim,dav.nDim] = thisDot 
-  end
-  thisDot = tvecs ⋅ prods
-  dav.hmat[dav.nDim,dav.nDim] = thisDot
-  return thisDot
+  return dot
 end
 
+dispatch(f::Function, v::Vector, t, state) = f(reshape(v, size(t)), t, state)::Float64
+dispatch(f::Function, v::Vector, t) = f(reshape(v, size(t)), t)::Float64
+dispatch(f::Function, t, v, state) = f(t, reshape(v, size(t)), state)::Float64
+dispatch(f::Function, t, v) = f(t, reshape(v, size(t)))::Float64
+
 """
-    update_Heff!(dav::Davidson, prods)
+    update_Heff!(dav::Davidson, prods, state, customdots=())
 
-  Update effective Hamiltonian matrix (symmetrically).
+  Update effective Hamiltonian matrix.
 
   `prods` are product vectors (for one state) 
-  for the current iteration of Davidson algorithm (stored at dav.nDim position).
+  for the current iteration of Davidson algorithm
+  (stored at dav.nDim+1 position).
+  `customdots` is a `Tuple` of custom dot-product functions for each tensor in the product
+  vector of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
+"""
+function update_Heff!(dav::Davidson, prods, state, customdots=())
+  ipos = dav.nDim + 1
+  for i in 1:dav.nDimTrial
+    vec = loadtvecs(dav, i)
+    res = custom_dot(customdots, vec, prods, state)
+    dav.hmat[i,ipos] = res
+    if dav.hermitian
+      dav.hmat[ipos,i] = res
+    end
+  end
+end
+
+"""
+    update_Heff_dagger!(dav::Davidson, tvecs, state, customdots=())
+
+  Update effective Hamiltonian matrix 
+  (transpose, for non-hermitian problems).
+
+  `tvecs` are trial vectors (for one state)
+  for the current iteration of Davidson algorithm
+  (stored at dav.nDimTrial+1 position).
+  `customdots` is a `Tuple` of custom dot-product functions for each tensor in the product
+  and trial vector of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
 """
-function update_Heff!(dav::Davidson, prods)
+function update_Heff_dagger!(dav::Davidson, tvecs, state, customdots=())
+  ipos = dav.nDimTrial + 1
   for i in 1:dav.nDim
-    vec = loadtvecs(dav, i)
-    res = vec ⋅ prods 
-    dav.hmat[i,dav.nDim] = res
-    dav.hmat[dav.nDim,i] = res
+    prods = loadprods(dav, i)
+    res = custom_dot(customdots, tvecs, prods, state)
+    dav.hmat[ipos,i] = res
   end
 end
 
 """
-    update_Seff!(dav::Davidson, tvecs)
+    update_Seff!(dav::Davidson, tvecs, state, customdots=())
 
   Update effective overlap matrix.
 
   `tvecs` are trial vectors (for one state) 
-  for the current iteration of Davidson algorithm (stored at dav.nDim position).
+  for the current iteration of Davidson algorithm (stored at dav.nDimTrial+1 position).
+  `customdots` is a `Tuple` of custom dot-product functions for each tensor in the
+  trial vector of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
 """
-function update_Seff!(dav::Davidson, tvecs)
-  for i in 1:dav.nDim-1
+function update_Seff!(dav::Davidson, tvecs, state, customdots=())
+  ipos = dav.nDimTrial + 1
+  for i in 1:dav.nDimTrial
     vec = loadtvecs(dav, i)
-    res = vec ⋅ tvecs
-    dav.smat[i,dav.nDim] = res
-    dav.smat[dav.nDim,i] = res
+    res = custom_dot(customdots, tvecs, vec, state)
+    dav.smat[i,ipos] = res
+    dav.smat[ipos,i] = res
   end
-  thisDot = tvecs ⋅ tvecs
-  dav.smat[dav.nDim,dav.nDim] = thisDot 
+  thisDot = custom_dot(customdots, tvecs, tvecs, state)
+  dav.smat[ipos,ipos] = thisDot 
   return thisDot
 end
 
 """
-    addtrialvecs!(dav::Davidson, tvecs)
+    add_trial_vector!(dav::Davidson, tvecs, state=0, customdots=())
 
-  Add trial vectors to Davidson object and update effective overlap matrix (in non-hermitian case).
+  Add a trial vector for `state` to Davidson object and update effective overlap
+  and Hamiltonian matrix.
 
-  Note: `tvecs` will be orthogonalized and normalized.
+  Note: the trial vector will be normalized and either orthogonalized to the existing trial vectors,
+  or the effective overlap matrix will be updated (in non-hermitian case).
+  `customdots` is a `Tuple` of custom dot-product functions for each tensor in the trial vector
+  of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
 """
-function addtrialvecs!(dav::Davidson, tvecs)
+function add_trial_vector!(dav::Davidson, tvecs, state=0, customdots=())
   @assert dav.nDimTrial < dav.maxdav*dav.nstates "Davidson: maximum number of trial vectors reached, but no restart done"
-  orthogonalize!(dav, tvecs)
-  dav.nDimTrial += 1
-  savetvecs(dav, tvecs)
-  if !hermitian(dav)
-    update_Seff!(dav, tvecs)
+  dav_normalize!(tvecs, state, customdots)
+  if use_overlap(dav)
+    update_Seff!(dav, tvecs, state, customdots)
+  else
+    orthogonalize!(dav, tvecs, state, customdots)
+  end
+  if !dav.hermitian
+    update_Heff_dagger!(dav, tvecs, state, customdots)
   end
+  dav.nDimTrial += 1
+  savetvecs(dav, tvecs, state)
 end
 
 """
-    addtrialvecs4allstates!(dav::Davidson, tvecs_nst)
+    get_current_trial_vector!(dav::Davidson, tvecs, state=0)
 
-  Add trial vectors to Davidson object and update effective overlap matrix (in non-hermitian case).
-
-  `tvecs_nst` are trial vectors for each state.
+  Copy the current trial vector from Davidson object to `tvecs`.
+  If `state > 0`, check if the trial vector is for that state.
 """
-function addtrialvecs4allstates!(dav::Davidson, tvecs_nst)
-  @assert length(tvecs_nst) == dav.nstates
-  for st in 1:dav.nstates
-    addtrialvecs!(dav, tvecs_nst[st])
+function get_current_trial_vector!(dav::Davidson, tvecs, state=-1)
+  @assert dav.nDimTrial > 0 "Davidson: no trial vectors"
+  @assert dav.nDim < dav.nDimTrial "Davidson: all trial vectors used"
+  ipos = dav.nDim + 1
+  if state > 0
+    if dav.states[ipos] != state
+      error("Davidson: trial vector for state $state not found")
+    end
   end
+  t = loadtvecs(dav, ipos)
+  @assert length(t) == length(tvecs) "Davidson: trial vector size mismatch"
+  for i in eachindex(tvecs)
+    tvecs[i][:] = t[i]
+  end
+  return tvecs
 end
 
-
 """
-    addprodvecs!(dav::Davidson, prods)
+    add_product_vector!(dav::Davidson, prods, state=0, customdots=())
+  
+  Add a product vector for `state` to Davidson object and update effective Hamiltonian matrix.
 
-  Add product vectors to Davidson object and update effective Hamiltonian matrix.
+  `customdots()` is a `Tuple` of custom dot-product functions for each tensor in the product 
+  vector of the form `f(tvec, prod, state)` or `f(tvec, prod)` for `state=0`.
 """
-function addprodvecs!(dav::Davidson, prods)
+function add_product_vector!(dav::Davidson, prods, state=0, customdots=())
   @assert dav.nDim < dav.maxdav*dav.nstates "Davidson: maximum number of product vectors reached, but no restart done"
+  update_Heff!(dav, prods, state, customdots)
   dav.nDim += 1
+  if state > 0
+    if dav.states[dav.nDim] != state
+      error("Davidson: mismatch of product vector for state $state")
+    end
+  end
   saveprods(dav, prods)
-  update_Heff!(dav, tvecs, prods)
 end
 
 """
-    addvecs!(dav::Davidson, tvecs, prods)
+    perform!(dav::Davidson)
+
+  Perform Davidson diagonalization of effective Hamiltonian matrix.
 
-  Add trial and product vectors to Davidson object and update effective Hamiltonian matrix.
+  Store the eigenvalues and eigenvectors in the Davidson object.
 """
-function addvecs!(dav::Davidson, tvecs, prods)
-  @assert dav.nDim < dav.maxdav*dav.nstates "Davidson: maximum number of trial vectors reached, but no restart done"
-  dav.nDim += 1
-  savetvecs(dav, tvecs)
-  saveprods(dav, prods)
-  update_Heff!(dav, tvecs, prods)
+function perform!(dav::Davidson)
+  @assert dav.nDim == dav.nDimTrial >= dav.nstates "Davidson: not enough trial or product vectors"
+  # println("Davidson: effective Hamiltonian")
+  # display(dav.hmat[1:dav.nDim,1:dav.nDim])
+  # if use_overlap(dav)
+  #   println("Davidson: overlap matrix")
+  #   display(dav.smat[1:dav.nDim,1:dav.nDim])
+  # end
+  # solve effective Hamiltonian
+  vals, vecs = diagonalize(dav)
+
+  for st in 1:dav.nstates
+    # eigenvectors
+    eigvec = combine(dav, dav.tvecfiles, vecs[:,st])
+    # println("Norm of eigenvector $st: ", norm(eigvec))
+    saveeigvecs(dav, eigvec, st)
+  end
+  return vals[1:dav.nstates]
 end
 
 """
-    diagonalize(dav::Davidson)
+    do_refresh(dav::Davidson, nstates=dav.nstates)
 
-  Diagonalize effective Hamiltonian matrix.
+  Check if Davidson object needs to be refreshed.
+
+  The Davidson object needs to be refreshed if the total number of trial vectors
+  after the new iteration will exceed the maximum number of trial vectors
+  times the number of states.
 """
-function diagonalize(dav::Davidson)
-  if hermitian(dav)
-    vals, vecs = eigen(Hermitian(dav.hmat[1:dav.nDim,1:dav.nDim]))
-  else
-    vals, vecs = eigen(dav.hmat[1:dav.nDim,1:dav.nDim], Hermitian(dav.smat[1:dav.nDim,1:dav.nDim]))
+function do_refresh(dav::Davidson, nstates)
+  return dav.nDim + nstates > dav.maxdav*dav.nstates
+end
+
+"""
+    refresh!(dav::Davidson, evec, custom_dots=())
+
+  Refresh Davidson object by resetting the effective Hamiltonian and overlap matrices
+  and adding the eigenvectors as trial vectors.
+"""
+function refresh!(dav::Davidson, evec, custom_dots=())
+  println("Davidson: refresh")
+  dav.nDim = dav.nDimTrial = 0
+  dav.hmat .= 0.0
+  if use_overlap(dav)
+    dav.smat .= 0.0
+  end
+  for st in 1:dav.nstates
+    get_eigenvector!(dav, evec, st)
+    add_trial_vector!(dav, evec, st, custom_dots)
   end
-  return vals, vecs
 end
 
 """
-    perform!(dav::Davidson, tvecs, prods)
+    get_eigenvector(dav::Davidson, state)
 
-  Perform Davidson algorithm.
+  Get eigenvector for `state` from Davidson object.
 
-  `tvecs` and `prods` are trial and product vectors for the first state.
+  The eigenvector is loaded from the corresponding file.
 """
-function perform!(dav::Davidson, tvecs, prods)
-  perform!(dav, [tvecs], [prods], [1])
+function get_eigenvector(dav::Davidson, state)
+  eigvec = loadvecs(dav.eigvecfiles[state])
+  return eigvec
 end
 
 """
-    perform!(dav::Davidson, tvecs_nst, prods_nst, states)
-  
-  Perform Davidson algorithm.
-
-  `tvecs_nst` and `prods_nst` are trial and product vectors for each state.
-""" 
-function perform!(dav::Davidson, tvecs_nst, prods_nst, states)
-  @assert length(tvecs_nst) == length(prods_nst) == dav.nstates >= length(states) "Davidson: wrong number of states: $(dav.nstates) vs $(length(states))"
-  for st in states
-    addvecs!(dav, tvecs_nst[st], prods_nst[st])
-  end
-  println("Davidson: effective Hamiltonian")
-  display(dav.hmat[1:dav.nDim,1:dav.nDim])
-  if !hermitian(dav)
-    println("Davidson: overlap matrix")
-    display(dav.smat[1:dav.nDim,1:dav.nDim])
-  end
-  # solve effective Hamiltonian
-  vals, vecs = diagonalize(dav)
-  display(vecs * vecs')
+    get_eigenvector!(dav::Davidson, vecs, state)
 
-  for st in 1:dav.nstates
-    # eigenvectors
-    combine!(dav, tvecs_nst[st], dav.tvecfiles, vecs[:,st])
-    println("Norm of eigenvector $st: ", norm(tvecs_nst[st]))
-    # product vectors
-    combine!(dav, prods_nst[st], dav.prodfiles, vecs[:,st])
+  Get eigenvector for `state` from Davidson object and store it in `vecs`.
+
+  The eigenvector is loaded from the corresponding file.
+"""
+function get_eigenvector!(dav::Davidson, vecs, state)
+  eigvec = loadvecs(dav.eigvecfiles[state])
+  @assert length(eigvec) == length(vecs) "Davidson: eigenvector size mismatch"
+  for i in eachindex(vecs)
+    vecs[i][:] = eigvec[i]
   end
-  # display(tvecs_nst[1])
-  # restart
-  if dav.nDim + min(length(states)+1, dav.nstates) > dav.maxdav*dav.nstates
-    println("Davidson: maximum number of trial vectors reached, restarting")
-    dav.nDim = 0
-    for st in 1:dav.nstates
-      dav_normalize!(tvecs_nst[st], prods_nst[st])
-      addvecs!(dav, tvecs_nst[st], prods_nst[st])
-    end
-    display(dav.hmat[1:dav.nDim,1:dav.nDim])
+  return vecs
+end
+
+"""
+    get_residual!(dav::Davidson, vecs, state)
+
+  Calculate residual for `state` and store it in `vecs`.
+
+  The residual is calculated as `res = H * eigvec - eigval * eigvec`.
+  The eigenvector is loaded from the corresponding file.
+"""
+function get_residual!(dav::Davidson, vecs, state)
+  # calculate residual
+  combine!(dav, vecs, dav.prodfiles, dav.eigvecs[:,state])
+  en = dav.eigvals[state]
+  eigvec = loadvecs(dav.eigvecfiles[state])
+  @assert length(eigvec) == length(vecs) "Davidson: eigenvector size mismatch"
+  for i in eachindex(vecs)
+    vecs[i][:] .-= en * eigvec[i]
   end
+  return vecs
+end
 
-  # residuals
-  for st in 1:dav.nstates
-    resnorm = 0.0
-    for i in eachindex(prods_nst[st])
-      prods_nst[st][i] .-= vals[st] * tvecs_nst[st][i]
-      resnorm += prods_nst[st][i] ⋅ prods_nst[st][i]
-    end
-    println("Davidson: state $st, residual = $resnorm")
+"""
+    diagonalize(dav::Davidson)
+
+  Diagonalize effective Hamiltonian matrix.
+"""
+function diagonalize(dav::Davidson)
+  if use_overlap(dav)
+    vals, vecs = eigen(dav.hmat[1:dav.nDim,1:dav.nDim], Hermitian(dav.smat[1:dav.nDim,1:dav.nDim]))
+  else
+    vals, vecs = eigen(Hermitian(dav.hmat[1:dav.nDim,1:dav.nDim]))
   end
-  return vals[1:dav.nstates]
+  # make sure the eigenvalues are real 
+  vecs, vals = rotate_eigenvectors_to_real(vecs[:, 1:dav.nstates], vals[1:dav.nstates])
+  dav.eigvals[1:dav.nstates] = vals
+  dav.eigvecs[1:dav.nDim,1:dav.nstates] = vecs
+  return vals, vecs
 end
 
 """
-    orthogonalize!(dav::Davidson, vecs)
+    orthogonalize!(dav::Davidson, vecs, state, customdots=())
 
   Orthogonalize vectors to trial vectors.
 """
-function orthogonalize!(dav::Davidson, vecs)
-  dav_normalize!(vecs)
+function orthogonalize!(dav::Davidson, vecs, state, customdots=())
   for i in 1:dav.nDim
     vec = loadtvecs(dav, i)
-    overlap = vecs ⋅ vec
+    overlap = custom_dot(customdots, vecs, vec, state)
     for j in eachindex(vecs)
       vecs[j][:] .-= overlap * vec[j]
     end
   end
-  dav_normalize!(vecs)
+  dav_normalize!(vecs, state, customdots)
 end
 
 """
-    dav_normalize!(vecs)
+    dav_normalize!(vecs, state, customdots)
 
   Normalize vectors.
 """
-function dav_normalize!(vecs)
-  vnorm = norm(vecs)
-  for i in eachindex(vecs)
-    vecs[i] ./= vnorm
-  end
-end
-
-"""
-    dav_normalize!(vecs, vecs2)
-
-  Normalize vectors `vecs` and rescale `vecs2` accordingly.
-"""
-function dav_normalize!(vecs, vecs2)
-  vnorm = norm(vecs)
+function dav_normalize!(vecs, state, customdots)
+  vnorm = sqrt(custom_dot(customdots, vecs, vecs, state))
   for i in eachindex(vecs)
     vecs[i] ./= vnorm
-    vecs2[i] ./= vnorm
   end
 end
 
diff --git a/src/solvers/diis.jl b/src/solvers/diis.jl
index 03e290b6..6bf3484f 100644
--- a/src/solvers/diis.jl
+++ b/src/solvers/diis.jl
@@ -188,7 +188,7 @@ function custom_dot(diis::Diis, customdots, tens, vecs)
   return dot
 end
 
-dispatch(f::Function, t, v) = f(t, reshape(v, size(t)))::Float64
+dispatch(f::F, t, v) where {F} = f(t, reshape(v, size(t)))::Float64
 
 @doc raw"""
     update_Bmat(diis::Diis, nDim, Res, ithis, customdots=())
diff --git a/src/system/basiscentre.jl b/src/system/basiscentre.jl
index 35b38071..81785c63 100644
--- a/src/system/basiscentre.jl
+++ b/src/system/basiscentre.jl
@@ -120,7 +120,7 @@ function Base.show(io::IO, bc::BasisContraction)
 end
 
 function Base.show(io::IO, ashell::AngularShell)
-  print(io, subshell_char(ashell.l), ", ", ashell.element)
+  print(io, subshell_char(ashell.l), ", ", uppercase(ashell.element))
   for exp in ashell.exponents
     print(io, ", ", exp)
   end
@@ -143,6 +143,42 @@ function Base.show(io::IO, bc::BasisCentre)
   end
 end
 
+"""
+    number_of_primitives_for_l(bc::BasisCentre)
+
+  Return an array with the number of primitives for each angular momentum.
+"""
+function number_of_primitives_for_l(bc::BasisCentre)
+  nums = zeros(Int, maximum(l -> l.l, bc.shells) + 1)
+  for ashell in bc.shells
+    nums[ashell.l + 1] += length(ashell.exponents)
+  end
+  return nums
+end
+
+function number_of_contractions_for_l(bc::BasisCentre)
+  nums = zeros(Int, maximum(l -> l.l, bc.shells) + 1)
+  for ashell in bc.shells
+    nums[ashell.l + 1] += length(ashell.subshells)
+  end
+  return nums
+end
+
+"""
+    gen_ls_string(num4l::Vector{Int})
+
+  Generate a string representation of the number of functions for each angular momentum.
+"""
+function gen_ls_string(num4l::Vector{Int})
+  return join([string(n) * subshell_char(l-1) for (l, n) in enumerate(num4l)], ",")
+end
+
+"""
+    angularshells(cen::BasisCentre)
+
+  Return the array of angular shells in the basis centre.
+"""
+
 angularshells(cen::BasisCentre) = cen.shells
 
 """
@@ -393,6 +429,21 @@ function set_id!(centres::AbstractArray{BasisCentre}, start_id)
   return id
 end
 
+"""
+    id_not_set(centres::AbstractArray{BasisCentre})
+
+  Check if the id is not set for angular shells in the array of centres.
+  Return true if the id is not set.
+"""
+function id_not_set(centres::AbstractArray{BasisCentre})
+  for centre in centres
+    for ashell in centre.shells
+      return ashell.id == 0
+    end
+  end
+  return false
+end
+
 """
     subshell_char(l)
 
diff --git a/src/system/basisset.jl b/src/system/basisset.jl
index eff93083..45236168 100644
--- a/src/system/basisset.jl
+++ b/src/system/basisset.jl
@@ -18,17 +18,20 @@ using ..ElemCo.AbstractEC
 export BasisCentre, BasisSet
 export BasisContraction, AngularShell
 export shell_range, centre_range, is_cartesian, combine
+export generate_angularshell, add_subshell!, angularshells
 export n_subshells, n_primitives, n_coefficients, n_angularshells, n_ao
 export normalize_contraction
 export coefficients_1mat, n_coefficients_1mat
-export basis_name, generate_basis, guess_norb
-export ao_list, print_ao
+export basis_name, generate_basis, guess_norb, output_basis, get_available_elements4basis
+export ao_list, print_ao, ao_order2internal
 export subshell_char, max_l
+export levenshtein_distance, get_available_basis_sets, suggest_basis_sets
 
 export ILibcint
 
 include("basiscentre.jl")  
 include("parse_basis.jl")
+include("levenshtein.jl")
 include("intlibs.jl")
 include("aos.jl")
 
@@ -54,15 +57,27 @@ struct BasisSet
   lib::ILibcint
 end
 
-function BasisSet(centres::Vector{BasisCentre}, cartesian::Bool, lib::AbstractILib)
+# Empty BasisSet constructor - avoids calling ILibcint with empty centres
+function BasisSet()
+  return BasisSet(BasisCentre[], CartesianIndex{2}[], [1:0], [1:0], false, 
+                  ILibcint(Cint[], Cint(0), Cint[], Cint(0), Cdouble[]))
+end
+
+function BasisSet(centres::Vector{BasisCentre}, cartesian::Bool=false, lib::AbstractILib=ILibcint(centres, cartesian))
   shell_indices = [CartesianIndex(i, j) for (i,c) in enumerate(centres) for j in 1:n_angularshells(c)]
   centre_ranges = [1:length(centres)]
   shell_ranges = [1:length(shell_indices)]
+  if id_not_set(centres)
+    set_id!(centres, 1)
+  end
   return BasisSet(centres, shell_indices, centre_ranges, shell_ranges, cartesian, lib)
 end
 
-function BasisSet(centres::Vector{BasisCentre}, centre_ranges, shell_ranges, cartesian::Bool, lib::AbstractILib)
+function BasisSet(centres::Vector{BasisCentre}, centre_ranges, shell_ranges, cartesian::Bool=false, lib::AbstractILib=ILibcint(centres, cartesian))
   shell_indices = [CartesianIndex(i, j) for (i,c) in enumerate(centres) for j in 1:n_angularshells(c)]
+  if id_not_set(centres)
+    set_id!(centres, 1)
+  end
   return BasisSet(centres, shell_indices, centre_ranges, shell_ranges, cartesian, lib)
 end
 
@@ -107,6 +122,10 @@ function Base.iterate(bs::BasisSet, state=1)
   end
 end
 
+function Base.isempty(bs::BasisSet)
+  return isempty(bs.centres)
+end
+
 """
     combine(bs1::BasisSet, bs2::BasisSet)
 
@@ -134,6 +153,39 @@ function Base.show(io::IO, bs::BasisSet)
   end
 end
 
+
+"""
+    output_basis([io::IO,] basisname, list_of_elements=String[])
+
+  Output the basis set for the specified elements. If the list is empty, 
+  generate the basis for all elements available in the basis set.
+"""
+function output_basis(io::IO, basisname, list_of_elements=String[])
+  if isempty(list_of_elements)
+    list_of_elements = get_available_elements4basis(basisname)
+  end
+  for atom in list_of_elements
+    # Generate a system with one atom
+    ac = ACentre(atom, 0.0, 0.0, 0.0, Dict("ao" => basisname))
+    system = MSystem([ac])
+    # Generate the basis for the atom
+    basis = generate_basis(system; basisset=basisname, split_ashells=false)
+    bc = basis.centres[1]
+    nume4l = number_of_primitives_for_l(bc)
+    numc4l = number_of_contractions_for_l(bc)
+    println(io, "!")
+    # name of the element, 20 characters long
+    name = lowercase(element_fullname(ac))
+    name *=" "^(20-length(name))
+    println(io, "! ", name, " (", gen_ls_string(nume4l), ") -> [", gen_ls_string(numc4l), "]")
+    for shell in bc.shells
+      println(io, shell)
+    end
+  end
+end
+
+output_basis(basisname, list_of_atoms=String[]) = output_basis(stdout, basisname, list_of_atoms)
+
 """
     shell_range(bs::BasisSet, i::Int=1)
 
@@ -184,19 +236,36 @@ end
   If `basisset` is provided, it is used as the basis set.
 """
 function generate_basis(EC::AbstractECInfo, type="ao"; basisset::AbstractString="")
-  return generate_basis(EC.system, type; cartesian=EC.options.int.cartesian, basisset=basisset)
+  return generate_basis(EC.system, type; cartesian=EC.options.int.cartesian, basisset=basisset,
+                        use_fallback=EC.options.int.use_fallback_basis,
+                        check_fit_basis=EC.options.int.check_fit_basis,
+                        split_ashells=EC.options.int.split_ashells)
 end
 
 """
-    generate_basis(ms::MSystem, type="ao"; cartesian=false, basisset::AbstractString="")
+    generate_basis(ms::MSystem, type="ao"; cartesian=false, basisset::AbstractString="", 
+                   use_fallback=false, check_fit_basis=true, split_ashells=true)
 
   Generate basis sets for integral calculations.
 
   The basis set is stored in [`BasisSet`](@ref) object.
   `type` can be `"ao"`, `"mpfit"` or `"jkfit"`.
   If `basisset` is provided, it is used as the basis set.
-"""
-function generate_basis(ms::MSystem, type="ao"; cartesian::Bool=false, basisset::AbstractString="")
+  If `split_ashells` is true, independent angular shells are split (important for efficiency).
+"""
+function generate_basis(ms::MSystem, type="ao"; cartesian=false, basisset::AbstractString="",
+                        use_fallback=false, check_fit_basis=true, split_ashells=true)
+  fallback = ""
+  if use_fallback
+    # set fallback basis sets
+    if type == "ao"
+      fallback = "def2-tzvppd"
+    elseif type == "mpfit"
+      fallback = "def2-tzvppd-mpfit"
+    elseif type == "jkfit"
+      fallback = "aug-def2-universal-jkfit"
+    end
+  end
   array_of_centres = BasisCentre[]
   id = 1
   for atom in ms
@@ -208,7 +277,8 @@ function generate_basis(ms::MSystem, type="ao"; cartesian::Bool=false, basisset:
         basisname = guess_basis_name(atom, type)
       end
     end
-    basisfunctions = parse_basis(basisname, atom; fallback=(type=="jkfit"))
+    check_fit_basis_name(basisname, type, check_fit_basis)
+    basisfunctions = parse_basis(basisname, atom; fallback, split_ashells)
     id = set_id!(basisfunctions, id)
     push!(array_of_centres, BasisCentre(atom, basisname, basisfunctions))
   end
@@ -308,6 +378,25 @@ function print_ao(ao::AbstractAtomicOrbital, basis::BasisSet)
   print(basis.centres[ao.icentre].name, "[", icen, "]", ao)
 end
 
+"""
+    ao_order2internal(basis::BasisSet, order4l, back=false)
+
+  Return the order of the atomic orbitals from an external to the internal order
+  such that `μ(external)[order] == μ(internal)`.
+
+  `order4l` is a vector of orders for each angular momentum (from external to internal order).
+"""
+function ao_order2internal(basis::BasisSet, order4l, back=false)
+  action = back ? invperm : identity
+  order = Int[]
+  for ash in basis
+    for ish = 1:n_subshells(ash)
+      append!(order, action(order4l[ash.l+1]) .+ length(order))
+    end
+  end
+  return order
+end
+
 """
     guess_basis_name(atom::ACentre, type)
 
@@ -319,9 +408,31 @@ function guess_basis_name(atom::ACentre, type)
     error("AO basis set for atom $(atomic_centre_label(atom)) not defined!")
   end
   aobasis = basis_name(atom, "ao")
+  if startswith(aobasis, "{")
+    error("The basis block in $aobasis is given explicitly, cannot guess the corresponding $type basis")
+  end
   return aobasis * "-" * type
 end
 
+"""
+    check_fit_basis_name(basis_name, type, err)
+
+  Check if the basis name is a valid fit basis (to catch a common mistake of using AO basis 
+  as a fitting basis).
+"""
+function check_fit_basis_name(basis_name, type, err)
+  if startswith(basis_name, "{")
+    # the basis block is given explicitly, cannot check 
+    return
+  end
+  if endswith(type, "fit") && !endswith(basis_name, "fit")
+    warnerror("Basis set $basis_name is not a valid fitting basis! 
+           Use a fitting basis set (e.g., `avtz-jkfit` for JK fit or `avtz-mpfit` for MP fit) 
+           instead of AO basis set!
+           This error can be ignored by setting option `int.check_fit_basis=false`)", err)
+  end
+end
+
 """
     guess_norb(EC::AbstractECInfo)
 
diff --git a/src/system/elements.jl b/src/system/elements.jl
index 51540873..05c1fcb0 100644
--- a/src/system/elements.jl
+++ b/src/system/elements.jl
@@ -5,6 +5,7 @@ Module for handling elements and their electron configurations.
 """
 module Elements
 using DocStringExtensions
+using ..ElemCo.Outputs
 
 export ELEMENTS, nuclear_charge_of_centre, element_fullname_from_label
 export SUBSHELLS_NAMES, SUBSHELL2L, ncoreorbs, electron_distribution4element
@@ -25,7 +26,7 @@ const ELEMENTS::Dict{String,Tuple{Int,Float64,String,String,String,String}} = Di
   "NE" => (10, 20.1797 , "Neon"       , "[HE]2s^2 2p^6"       , "[HE]"        , "[HE]"),
   "NA" => (11, 22.98977, "Sodium"     , "[NE]3s^1"            , "[NE]"        , "[NE]"),
   "MG" => (12, 24.304  , "Magnesium"  , "[NE]3s^2"            , "[NE]"        , "[NE]"),
-  "AL" => (13, 26.9815 , "Aluminum"   , "[NE]3s^2 3p^1"       , "[NE]"        , "[NE]"),
+  "AL" => (13, 26.9815 , "Aluminium"  , "[NE]3s^2 3p^1"       , "[NE]"        , "[NE]"),
   "SI" => (14, 28.0855 , "Silicon"    , "[NE]3s^2 3p^2"       , "[NE]"        , "[NE]"),
   "P"  => (15, 30.97376, "Phosphorus" , "[NE]3s^2 3p^3"       , "[NE]"        , "[NE]"),
   "S"  => (16, 32.065  , "Sulfur"     , "[NE]3s^2 3p^4"       , "[NE]"        , "[NE]"),
@@ -148,7 +149,11 @@ end
   Return the element full name
 """
 function element_fullname_from_label(elem::AbstractString)
-  return get(ELEMENTS, uppercase(elem), [0,0,"Unknown"])[3]
+  el = get(ELEMENTS, uppercase(elem), nothing)
+  if isnothing(el)
+    error("Element is not found in the ELEMENTS dictionary: "*elem)
+  end
+  return el[3]
 end
 
 """
diff --git a/src/system/integrals_2idx.jl b/src/system/integrals_2idx.jl
index 354dd2c4..29d283ff 100644
--- a/src/system/integrals_2idx.jl
+++ b/src/system/integrals_2idx.jl
@@ -118,12 +118,13 @@ function calc_1e!(out, callback::Function, bs::BasisSet)
   # Offset list for each shell, used to map shell index to AO index
   ao_offset = cumsum(vcat(0, nao4sh)) 
 
-  @threadsbuffer tbufs(Cdouble, nao_max^2) begin
+  lenb = nao_max^2
+  @threadsbuffer tbufs(Cdouble, lenb) begin
 
   @sync for (j, lenj) in enumerate(nao4sh)
     Threads.@spawn begin
       @inbounds begin
-        buf = reshape_buf!(tbufs, length(tbufs))
+        buf = reshape_buf!(tbufs, lenb)
         joff = ao_offset[j]
         for i in 1:j
           leni = nao4sh[i]
diff --git a/src/system/levenshtein.jl b/src/system/levenshtein.jl
new file mode 100644
index 00000000..b9b26421
--- /dev/null
+++ b/src/system/levenshtein.jl
@@ -0,0 +1,84 @@
+"""
+    levenshtein_distance(s1::AbstractString, s2::AbstractString)
+
+Calculate the Levenshtein distance between two strings.
+The Levenshtein distance is the minimum number of single-character edits 
+(insertions, deletions, or substitutions) required to change one string into another.
+
+Based on the algorithm suggested in https://github.com/rawrgrr/Levenshtein.jl
+"""
+function levenshtein_distance(s1::AbstractString, s2::AbstractString)
+    len1, len2 = length(s1), length(s2)
+    
+    # Create a matrix to store distances
+    dist = Matrix{Int}(undef, len1 + 1, len2 + 1)
+    
+    # Initialize first row and column
+    for i in 1:(len1 + 1)
+        dist[i, 1] = i - 1
+    end
+    for j in 1:(len2 + 1)
+        dist[1, j] = j - 1
+    end
+    
+    # Fill the matrix
+    for i in 2:(len1 + 1)
+        for j in 2:(len2 + 1)
+            cost = s1[i-1] == s2[j-1] ? 0 : 1
+            dist[i, j] = min(
+                dist[i-1, j] + 1,     # deletion
+                dist[i, j-1] + 1,     # insertion
+                dist[i-1, j-1] + cost # substitution
+            )
+        end
+    end
+    
+    return dist[len1 + 1, len2 + 1]
+end
+
+"""
+    get_available_basis_sets()
+
+Get a list of all available basis set names from the basis library.
+Returns basis set names without version suffixes and file extensions.
+"""
+function get_available_basis_sets()
+    basis_dir = joinpath(@__DIR__, "..", "..", "lib", "basis_sets", "mpro")
+    basis_files = readdir(basis_dir)
+    
+    # Extract basis set names (remove .X.mpro suffixes)
+    basis_names = Set{String}()
+    for file in basis_files
+        if endswith(file, ".mpro")
+            # Remove version and extension: "cc-pvdz.0.mpro" -> "cc-pvdz"
+            name = replace(file, r"\.\d+\.mpro$" => "")
+            push!(basis_names, name)
+        end
+    end
+    
+    return sort(collect(basis_names))
+end
+
+"""
+    suggest_basis_sets(target::AbstractString, max_suggestions::Int=5, max_distance::Int=3)
+
+Suggest basis set names that are similar to the target string using Levenshtein distance.
+Returns up to `max_suggestions` suggestions with distance ≤ `max_distance`, sorted by distance.
+"""
+function suggest_basis_sets(target::AbstractString, max_suggestions::Int=5, max_distance::Int=3)
+    available_sets = get_available_basis_sets()
+    target_lower = lowercase(target)
+    
+    # Calculate distances and filter
+    suggestions = Tuple{String, Int}[]
+    for basis_name in available_sets
+        distance = levenshtein_distance(target_lower, lowercase(basis_name))
+        if distance <= max_distance
+            push!(suggestions, (basis_name, distance))
+        end
+    end
+    
+    # Sort by distance (closest first) and limit results
+    sort!(suggestions, by = x -> x[2])
+    return [name for (name, _) in suggestions[1:min(max_suggestions, length(suggestions))]]
+end
\ No newline at end of file
diff --git a/src/system/msystems.jl b/src/system/msystems.jl
index c49372d5..f824faae 100644
--- a/src/system/msystems.jl
+++ b/src/system/msystems.jl
@@ -11,7 +11,8 @@ using DocStringExtensions
 using ..ElemCo.Elements
 using ..ElemCo.Constants
 export ACentre, MSystem
-export parse_geometry, system_exists, genxyz, nuclear_repulsion, bond_length, electron_distribution
+export issame
+export parse_geometry, genxyz, nuclear_repulsion, bond_length, electron_distribution
 export atomic_position
 export guess_nelec, guess_norb, guess_ncore
 export atomic_centre_label, element_fullname, element_label, element_LABEL, is_dummy, set_dummy!, unset_dummy!
@@ -44,6 +45,15 @@ function ACentre(label::AbstractString, x, y, z, atomic_number::Int, charge, bas
   ACentre(label, SVector(x,y,z), atomic_number, charge, basis, false)
 end
 
+function ACentre(label::AbstractString, x, y, z, charge, basis::Dict{String,String}) 
+  ACentre(label, SVector(x,y,z), charge, basis)
+end
+
+function ACentre(label::AbstractString, position::SVector{3, Float64}, charge, basis::Dict{String,String}) 
+  atomic_number = nuclear_charge_of_centre(element_LABEL(label))
+  ACentre(label, position, atomic_number, charge, basis, false)
+end
+
 function ACentre(label::AbstractString, x, y, z, basis::Dict{String,String}) 
   ACentre(label, SVector(x,y,z), basis)
 end
@@ -73,6 +83,15 @@ function Base.isapprox(at1::ACentre, at2::ACentre; kwargs...)
         at1.basis == at2.basis && at1.dummy == at2.dummy
 end
 
+"""
+    issame(at1::ACentre, at2::ACentre; atol=1e-10, rtol=atol>0 ? 0 : 1e-8)
+
+  Check whether two atomic centres are the same, except for the charge and dummy flag.
+"""
+function issame(at1::ACentre, at2::ACentre; atol=1e-10, rtol=atol>0 ? 0 : 1e-8)
+  return at1.label == at2.label && isapprox(at1.position, at2.position; atol, rtol) && 
+        at1.atomic_number == at2.atomic_number && at1.basis == at2.basis 
+end
 
 """
     MSystem
@@ -116,6 +135,24 @@ function Base.isapprox(ms1::MSystem, ms2::MSystem; atol=1e-10, rtol=atol>0 ? 0 :
   return true
 end
 
+"""
+    issame(ms1::MSystem, ms2::MSystem; atol=1e-10, rtol=atol>0 ? 0 : 1e-8)
+
+  Check whether two molecular systems are the same, 
+  except for the charges and dummy flags of the centres.
+"""
+function issame(ms1::MSystem, ms2::MSystem; atol=1e-10, rtol=atol>0 ? 0 : 1e-8)
+  if length(ms1) != length(ms2)
+    return false
+  end
+  for (at1,at2) in zip(ms1,ms2)
+    if !issame(at1, at2; atol, rtol)
+      return false
+    end
+  end
+  return true
+end
+
 function Base.show(io::IO, ms::MSystem)
   for at in ms
     println(io, at)
@@ -404,13 +441,8 @@ function parse_xyz_geometry(xyz_lines::AbstractArray, basis::Dict)
   return array_of_atoms, badline
 end
 
-""" 
-    system_exists(ms::MSystem)
-
-  Check whether the system is not empty.
-"""
-function system_exists(ms::MSystem)
-  return length(ms) > 0
+function Base.isempty(ms::MSystem)
+  return isempty(ms.centres)
 end
 
 """
diff --git a/src/system/parse_basis.jl b/src/system/parse_basis.jl
index ad441a02..ffb3a089 100644
--- a/src/system/parse_basis.jl
+++ b/src/system/parse_basis.jl
@@ -1,30 +1,84 @@
 const BASIS_LIB = joinpath(@__DIR__, "..", "..", "lib", "basis_sets")
 
 """
-    parse_basis(basis_name::String, atom::ACentre; fallback=false) 
+    parse_basis(basis_name::String, atom::ACentre; fallback="", split_ashells=true) 
 
   Search and parse the basis set for a given atom.
-  If fallback is `true`, use `def2-universal-jkfit` as a fallback basis set.
+  If `fallback` is non-empty, use as a fallback basis set.
+  If `split_ashells` is true, split independent angular shells (important for efficiency).
 
   Return a list of angular shells [`AngularShell`](@ref).
 """
-function parse_basis(basis_name::String, atom::ACentre; fallback=false)
+function parse_basis(basis_name::String, atom::ACentre; fallback="", split_ashells=true)
+  # parse diffuse and steep components
+  basis_name, add_diffuse, add_steep = parse_diffuse_steep(basis_name)
   if startswith(basis_name, "{")
     # the basis block is given explicitly, parse basis set from string
-    return parse_basis_block(strip(basis_name, ['{','}'] ) , atom)
+    return parse_basis_block(strip(basis_name, ['{','}'] ) , atom; add_diffuse, add_steep, split_ashells)
   else
-    basisfile = basis_file(basis_name) 
+    basisfile = basis_file(basis_name)
     if basisfile == ""
-      if fallback
-        println(atomic_centre_label(atom),": Basis set $basis_name not found, using def2-universal-jkfit as a fallback.")
-        basisfile = basis_file("def2-universal-jkfit")
+      if fallback != ""
+        println(atomic_centre_label(atom),": Basis set $basis_name not found, using $fallback as a fallback.")
+        basisfile = basis_file(fallback)
       else
-        error("Basis set $basis_name not found!")
+        suggestions = suggest_basis_sets(basis_name)
+        if !isempty(suggestions)
+          suggestion_str = join(suggestions, ", ")
+          error("Basis set $basis_name not found! Did you mean: $suggestion_str?")
+        else
+          error("Basis set $basis_name not found!")
+        end
       end
     end
-    basisblock = read_basis_block(basisfile, atom)
+    basisblock = read_basis_block(basisfile, atom; fallback)
   end
-  return parse_basis_block(basisblock, atom)
+  return parse_basis_block(basisblock, atom; add_diffuse, add_steep, split_ashells)
+end
+
+"""
+    parse_diffuse_steep(basis_name::AbstractString)
+
+  Parse the diffuse and steep components from the basis name in the format 
+  `+<N>diffuse` or `+diffuse` or `+<N>steep` or `+steep`.
+
+  Returns the modified basis name and the number of diffuse and steep functions to add.
+"""
+function parse_diffuse_steep(basis_name::AbstractString)
+  # remove possible -jkfit/-mpfit/-rifit suffixes (will be added back later)
+  if occursin(r"-(jkfit|mpfit|rifit)$", basis_name)
+    suffix = "-$(match(r"-(jkfit|mpfit|rifit)$", basis_name).captures[1])"
+    basis_name = replace(basis_name, r"-(jkfit|mpfit|rifit)$" => "")
+  else
+    suffix = ""
+  end
+  add_diffuse = 0
+  add_steep = 0
+  while occursin(r"\+\d*(diffuse|steep)$", basis_name)
+    if occursin(r"\+\d+diffuse$", basis_name)
+      diff = match(r"\+(\d+)diffuse$", basis_name)
+      @assert !isnothing(diff) "Error parsing basis name"
+      add_diffuse += parse(Int, diff.captures[1])
+      # remove +<N>diffuse from the basis name
+      basis_name = replace(basis_name, r"\+\d+diffuse$" => "")
+    elseif occursin(r"\+diffuse$", basis_name)
+      add_diffuse += 1
+      # remove +diffuse from the basis name
+      basis_name = replace(basis_name, r"\+diffuse$" => "")
+    elseif occursin(r"\+\d+steep$", basis_name)
+      steep = match(r"\+(\d+)steep$", basis_name)
+      @assert !isnothing(steep) "Error parsing basis name"
+      add_steep += parse(Int, steep.captures[1])
+      # remove +<N>steep from the basis name
+      basis_name = replace(basis_name, r"\+\d+steep$" => "")
+    elseif occursin(r"\+steep$", basis_name)
+      add_steep += 1
+      # remove +steep from the basis name
+      basis_name = replace(basis_name, r"\+steep$" => "")
+    end
+  end
+  # add removed jkfit/mpfit/rifit suffixes back and return
+  return basis_name*suffix, add_diffuse, add_steep
 end
 
 """
@@ -52,7 +106,13 @@ function basis_file(basis_name::AbstractString)
   end
   filename = "$mainname.$version.mpro"
   if !isfile(filename)
-    error("Basis set $basis_name version $version not found!")
+    suggestions = suggest_basis_sets(basis_name)
+    if !isempty(suggestions)
+      suggestion_str = join(suggestions, ", ")
+      error("Basis set $basis_name version $version not found! Did you mean: $suggestion_str?")
+    else
+      error("Basis set $basis_name version $version not found!")
+    end
   end
   return filename
 end
@@ -90,7 +150,7 @@ function full_basis_name(basis_name::AbstractString)
 end
 
 """
-    read_basis_block(basisfile::AbstractString, atom::ACentre) 
+    read_basis_block(basisfile::AbstractString, atom::ACentre; fallback="") 
 
   Read the basis block for a given atom.
 
@@ -113,35 +173,47 @@ p, H , 0.7270000
 c, 1.1, 1.0000000
 !
 ```
+
+  If the basis block is not found, the function will attempt to read the fallback basis file.
 """
-function read_basis_block(basisfile::AbstractString, atom::ACentre)
+function read_basis_block(basisfile::AbstractString, atom::ACentre; fallback="")
   elem = lowercase(element_fullname(atom))
   # search for `! $elem  ....`
-  reg_start = Regex("^!\\s$elem\\s+")
+  reg_start = Regex("^!\\s$elem\\s*")
   reg_end = Regex("^\\s*[!}]\\s*")
-  basisblock::String = ""
-  open(basisfile) do f
+  basisblock = open(basisfile) do f
     elemfound = false
+    bblock = ""
     for line::String in eachline(f)
       if elemfound
         if occursin(reg_end, line)
           break
         else
-          basisblock *= line * "\n"
+          bblock *= line * "\n"
         end
       else
         elemfound = occursin(reg_start, line)
       end
     end
+    return bblock
   end
   if isempty(basisblock)
-    error("Basis block for $elem not found in $(basisfile)!")
+    if fallback != ""
+      println("Basis block for $elem not found in $(basisfile). Using fallback basis set $fallback.")
+      basisfile = basis_file(fallback)
+      if basisfile == ""
+        error("Fallback basis set $fallback not found!")
+      end
+      return read_basis_block(basisfile, atom; fallback="")
+    else
+      error("Basis block for $elem not found in $(basisfile)!")
+    end
   end
   return basisblock
 end
 
 """
-    parse_basis_block(basis_block::AbstractString, atom::ACentre) 
+    parse_basis_block(basis_block::AbstractString, atom::ACentre; add_diffuse=0, add_steep=0, split=true) 
 
   Parse the basis block for a given atom.
 
@@ -172,13 +244,16 @@ c, 4.4, 1.0000000
 p, H , 0.8000000
 c, 1.1, 1.0000000
 ```
+
+`add_diffuse` and `add_steep` are the number of diffuse and steep even-tempered functions to add.
+If `split_ashells` is true, independent angular shells will be split (important for efficiency).
 """
-function parse_basis_block(basis_block::AbstractString, atom::ACentre)
+function parse_basis_block(basis_block::AbstractString, atom::ACentre; add_diffuse=0, add_steep=0, split_ashells=true)
   basisblock = lowercase(basis_block)
   elem = lowercase(element_LABEL(atom))
   # search for ` s, $elem , 13...`
-  reg_exp = Regex("^\\s*[$SUBSHELLS_NAMES]\\s*,\\s*$elem\\s*,")
-  reg_con = Regex("^\\s*c,\\s*")
+  reg_exp = Regex("^\\s*[$SUBSHELLS_NAMES]\\s*[, ]\\s*$elem\\s*[, ]")
+  reg_con = Regex("^\\s*c[, ]\\s*")
   ashells = AngularShell[]
   for line in split(basisblock, "\n")
     #remove comments ` abc !...` -> `abc`
@@ -190,7 +265,7 @@ function parse_basis_block(basis_block::AbstractString, atom::ACentre)
     expline = occursin(reg_exp, line)
     if expline
       # parse exponents
-      push!(ashells, generate_angularshell(elem, parse_exponents(line)...))
+      push!(ashells, generate_angularshell(elem, parse_exponents(line; add_diffuse, add_steep)...))
     else
       conline = occursin(reg_con, line)
       if conline
@@ -209,16 +284,21 @@ function parse_basis_block(basis_block::AbstractString, atom::ACentre)
       end
     end
   end
-  # split angular shells if necessary
+  # add uncontracted exponents as uncontracted subshells and split angular shells if necessary
   ashells_split = AngularShell[]
   for ashell in ashells
-    append!(ashells_split, split_angular_shell(ashell))
+    add_uncontracted!(ashell)
+    if split_ashells
+      append!(ashells_split, split_angular_shell(ashell))
+    else
+      push!(ashells_split, ashell)
+    end
   end
   return ashells_split
 end
 
 """
-    parse_exponents(expline::AbstractString)
+    parse_exponents(expline::AbstractString; add_diffuse=0, add_steep=0)
 
   Parse exponents from a line in the basis block.
 
@@ -227,16 +307,74 @@ end
   `s, H , 13.0100000, 1.9620000, 0.4446000, 0.1220000`
   where `s` is the angular momentum, `H` is the element symbol,
   and the rest are the exponents.
+
+  The `add_diffuse` and `add_steep` arguments can be used to add diffuse and steep functions.
 """
-function parse_exponents(expline::AbstractString)
+function parse_exponents(expline::AbstractString; add_diffuse=0, add_steep=0)
   # parse exponents
-  exponents = strip.(split(expline, ","))
+  exponents = strip.(split(expline, [',',' '], keepempty=false))
   lval = SUBSHELL2L[exponents[1][1]]
   # remove angular momentum and element symbol and convert to Float64
   exponents = parse.(Float64, exponents[3:end])
+  add_steep_exponent!(exponents, add_steep)
+  add_diffuse_exponent!(exponents, add_diffuse)
   return lval, exponents
 end
 
+"""
+    add_steep_exponent!(exponents, nexp)
+
+  Add `nexp` steep even-tempered exponents to the list of exponents.
+
+  Each new exponent is generated as `e = e1^2/e2`, where `e1` is the steepest and `e2` the second
+  steepest exponent (the list of exponents is not necessarily ordered). 
+  If only one exponent is in the list, the new exponent is set to `e1*2.5`.
+  The new exponents are added to the end of the list.
+"""
+function add_steep_exponent!(exponents, nexp)
+  for iexp in 1:nexp
+    if length(exponents) == 1
+      # if only one exponent, add steep exponent as e1*2.5
+      push!(exponents, exponents[1] * 2.5)
+    else
+      # find the steepest and second steepest exponents
+      i1, i2 = argmaxN(exponents, 2)
+      e1 = exponents[i1]
+      e2 = exponents[i2]
+      # add new steep exponent as e1^2/e2
+      push!(exponents, e1^2 / e2)
+    end
+  end
+  return exponents
+end
+
+"""
+    add_diffuse_exponent!(exponents, nexp)
+
+  Add `nexp` diffuse even-tempered exponents to the list of exponents.
+
+  Each new exponent is generated as `e = e1^2/e2`, where `e1` is the most diffuse and `e2` the second
+  most diffuse exponent (the list of exponents is not necessarily ordered). 
+  If only one exponent is in the list, the new exponent is set to `e1/2.5`.
+  The new exponents are added to the end of the list.
+"""
+function add_diffuse_exponent!(exponents, nexp)
+  for iexp in 1:nexp
+    if length(exponents) == 1
+      # if only one exponent, add diffuse exponent as e1/2.5
+      push!(exponents, exponents[1] / 2.5)
+    else
+      # find the most diffuse and second most diffuse exponents
+      i1, i2 = argmaxN(exponents, 2; by=(x -> -x))
+      e1 = exponents[i1]
+      e2 = exponents[i2]
+      # add new diffuse exponent as e1^2/e2
+      push!(exponents, e1^2 / e2)
+    end
+  end
+  return exponents
+end
+
 """
     parse_contraction(conline::AbstractString)
 
@@ -250,7 +388,7 @@ end
 """
 function parse_contraction(conline::AbstractString)
   # parse contraction coefficients
-  contraction = strip.(split(conline, ","))
+  contraction = strip.(split(conline, [',',' '], keepempty=false))
   # parse exponent range
   start, stop = parse.(Int, split(contraction[2], "."))
   exprange = start:stop
@@ -263,6 +401,25 @@ function parse_contraction(conline::AbstractString)
   return exprange, contraction
 end
 
+"""
+    add_uncontracted!(ashell::AngularShell)
+
+  Exponents not covered by contractions are added as uncontracted subshells.
+"""
+function add_uncontracted!(ashell::AngularShell)
+  # find uncontracted exponents
+  used_exps = zeros(Bool, length(ashell.exponents))
+  for sh in ashell.subshells
+    used_exps[sh.exprange] .= true
+  end
+  # add uncontracted subshells
+  for (i, contracted) in enumerate(used_exps)
+    if !contracted
+      add_subshell!(ashell, i:i, [1.0])
+    end
+  end
+end
+
 """
     split_angular_shell(ashell::AngularShell)
 
@@ -295,4 +452,26 @@ function split_angular_shell(ashell::AngularShell)
     end
   end
   return ashells
+end
+
+"""
+    get_available_elements4basis(basisname)
+
+  Return a list of available elements for the specified basis set.
+"""
+function get_available_elements4basis(basisname)
+  basisname, add_diffuse, add_steep = parse_diffuse_steep(basisname)
+  basisfile = basis_file(basisname)
+  @assert basisfile != "" "Basis set $basisname not found!"
+  elements = String[]
+  # search for ` s, $elem , 13...`
+  reg_exp = Regex("^\\s*s\\s*,\\s*([^,]+)\\s*,")
+  open(basisfile) do io
+    for line in eachline(io)
+      if occursin(reg_exp, line)
+        push!(elements, strip(match(reg_exp, line).captures[1]))
+      end
+    end
+  end
+  return elements
 end
\ No newline at end of file
diff --git a/src/system/wavefunctions.jl b/src/system/wavefunctions.jl
index 21addeff..39b07523 100644
--- a/src/system/wavefunctions.jl
+++ b/src/system/wavefunctions.jl
@@ -1,49 +1,1063 @@
+"""
+    Wavefunctions
+
+  Module for handling wavefunctions: dumping and fetching orbitals/amplitudes etc to/from TREXIO files.
+"""
 module Wavefunctions
-using HDF5
-using ..ElemCo.AbstractEC
+using LinearAlgebra
+using ..ElemCo.ECInfos
 using ..ElemCo.QMTensors
 using ..ElemCo.BasisSets
+using ..ElemCo.TrexioInterface
+
+export open_dump, close_dump
+export dump_orbitals, fetch_orbitals, fetch_orbital_classes
+export dump_rotations, fetch_rotations, is_rotation, is_biorthogonal
+export fetch_orbital_energies, fetch_orbital_occupations
+export load_wavefunction, save_wavefunction, copy_wavefunction
+export dump_amplitudes, has_amplitudes, has_dumpfile
+export fetch_restricted_amplitudes, fetch_unrestricted_amplitudes
+export transfer_orbitals_to_store!, OrbitalData, fetch_orbital_data
+# Determinant I/O for CIPHI
+export dump_determinants, fetch_determinants, has_determinants
+export dump_determinants_multistate, state_filename
+
+"""
+    dumpfile(EC::ECInfo, intent; start=false)
+
+  Get the dump file name for wavefunction.
+
+If `intent="w"`, the dump file for writing is returned. Otherwise, the dump file for reading is returned.
+If `start=true` and `intent != "w"`, the start file (`wf.start`) is returned.
+Returns `(filename::String, full_path_filename::String)`.
+"""
+function dumpfile(EC::ECInfo, intent; start::Bool=false)
+  filename = ""
+  if intent == "w"
+    filename = EC.options.wf.store
+  elseif start
+    filename = EC.options.wf.start
+  end
+  if filename == ""
+    filename = EC.options.wf.dump
+  end
+  full_filename = joinpath(EC.scr, filename)
+  return filename, full_filename
+end
+
+"""
+    has_dumpfile(EC::ECInfo; start=false)
+
+  Check if the dump file exists.
+
+If `start=true`, checks for the start file (`wf.start`) instead.
+Returns `true` if the file exists.
+"""
+function has_dumpfile(EC::ECInfo; start::Bool=false)
+  _, full_filename = dumpfile(EC, "r"; start=start)
+  return isfile(full_filename)
+end
+
+"""
+    open_dump(EC::ECInfo, intent; start=false) -> TrexioFile
+
+  Open the dump file for wavefunction. 
+
+`intent` can be "r", "w", or "u" (read, write, or update).
+If `start=true`, opens the start file (`wf.start`) instead.
+"""
+function open_dump(EC::ECInfo, intent; start::Bool=false)
+  filename, full_filename = dumpfile(EC, intent; start=start)
+  mode = "reading"
+  if intent == "w"
+    @assert !start "Cannot open start file for writing."
+    mode = "writing"
+    # Register the file in EC.files
+    add_file!(EC, filename, "TREXIO wavefunction dump"; overwrite=true)
+  elseif intent == "u"
+    mode = "updating (unsafe mode)"
+  end
+  println("Opening dump file $filename for $mode ...")
+  return open_trexio(full_filename, intent)
+end
+
+"""
+    open_dump(f, EC::ECInfo, intent; start=false)
+
+  Open the dump file for wavefunction, execute function `f` with the opened `TrexioFile`, and close the file.
+
+To be used as `open_dump(EC, intent) do io ... end`.
+`intent` can be "r", "w", or "u" (read, write, or update).
+If `start=true`, opens the start file (`wf.start`) instead.
+
+Note: `f` is typed as a type parameter rather than `::Function` to enable
+type inference of the return value through the closure.
+"""
+function open_dump(f::F, EC::ECInfo, intent; start::Bool=false) where {F}
+  trexio = open_dump(EC, intent; start=start)
+  try
+    f(trexio)
+  finally
+    close_dump(trexio)
+  end
+end
+
+"""
+    close_dump(trexio::TrexioFile)
+
+  Close the opened TREXIO file.
+"""
+function close_dump(trexio::TrexioFile)
+  close_trexio(trexio)
+end
+
+""" 
+    dump_orbitals([io::TrexioFile,] EC::ECInfo, cMO::SpinMatrix; basis=nothing, type="HF", 
+                  energies=nothing, occupations=nothing, MO="mo")
+
+  Dump orbitals to TREXIO file. 
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function dump_orbitals end
+function dump_orbitals(EC::ECInfo, cMO::SpinMatrix; 
+                       basis=nothing, type="HF", energies=nothing, occupations=nothing, MO="mo")
+  open_dump(EC, "w") do io
+    dump_orbitals(io, EC, cMO; basis=basis, type=type, energies=energies, occupations=occupations, MO=MO)
+  end
+  return
+end
+function dump_orbitals(io::TrexioFile, EC::ECInfo, cMO::SpinMatrix; 
+                       basis=nothing, type="HF", energies=nothing, occupations=nothing, MO="mo")
+  println("Dumping orbitals ...")
+  oenergies = prepare_orb_vectors(energies, is_restricted(cMO))
+  ooccupations = prepare_orb_vectors(occupations, is_restricted(cMO))
+  classes = prepare_orb_classes(EC, is_restricted(cMO))
+  write_trexio_system(io, EC.system)
+  if isnothing(basis)
+    basis = generate_basis(EC, "ao")
+  end
+  write_trexio_orbitals(io, cMO, basis; type, classes=classes, energies=oenergies, occupations=ooccupations, MO=MO)
+  return
+end
+
+"""
+    prepare_orb_vectors(input, restricted)
+
+  Prepare orbital info vectors for dumping.
+"""
+function prepare_orb_vectors(input, restricted) 
+  error("Unsupported input type for prepare_orb_vectors: $(typeof(input))")
+end
+function prepare_orb_vectors(input::Nothing, restricted)
+  return (Float64[], Float64[])
+end
+function prepare_orb_vectors(input::Vector{Float64}, restricted)
+  if restricted
+    return (input, Float64[])
+  else
+    error("For unrestricted orbitals, provide input as a tuple of two vectors.")
+  end
+end
+function prepare_orb_vectors(input::Tuple{Vector{Float64},Vector{Float64}}, restricted)
+  if restricted
+    return (input[1], Float64[])
+  else
+    return (input[1], input[2])
+  end
+end
+function prepare_orb_vectors(input::Vector{Vector{Float64}}, restricted)
+  if restricted
+    @assert length(input) > 0 "Input vector must contain at least one vector for restricted orbitals."
+    return (input[1], Float64[])
+  else
+    @assert length(input) == 2 "For unrestricted orbitals, provide input as a vector of two vectors."
+    return (input[1], input[2])
+  end
+end
+
+function prepare_orb_classes(EC::ECInfo, restricted)
+  if !haskey(EC.space, 'm')
+    setup_space_system!(EC)
+  end
+  
+  # Save current space, apply freezing to determine core/deleted, then restore
+  space_save = save_space(EC)
+  freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc; verbose=false)
+  freeze_nvirt!(EC, EC.options.wf.freeze_nvirt; verbose=false)
+  
+  # Now EC.space has the frozen configuration
+  classa = fill("Deleted", length(EC.space['m']))
+  classa[EC.space['o']] .= "Inactive"
+  classa[EC.space['v']] .= "Virtual"
+  classa[EC.space['a']] .= "Active"
+  # Mark frozen core: compare with saved space to find removed occupied orbitals
+  frozen_occ = setdiff(space_save['o'], EC.space['o'])
+  classa[frozen_occ] .= "Core"
+    
+  if restricted
+    classb = String[]
+  else
+    classb = fill("Deleted", length(EC.space['M']))
+    classb[EC.space['O']] .= "Inactive"
+    classb[EC.space['V']] .= "Virtual"
+    classb[EC.space['a']] .= "Active"
+    # Mark frozen core: compare with saved space to find removed occupied orbitals
+    frozen_occ = setdiff(space_save['O'], EC.space['O'])
+    classb[frozen_occ] .= "Core"
+  end
+    
+  # Restore original space
+  restore_space!(EC, space_save)
+  
+  return (classa, classb)
+end
+
+"""
+    fetch_orbitals([io::TrexioFile,] EC::ECInfo; MO="mo", start=false) -> (SpinMatrix, String, BasisSet)
+
+  Fetch the molecular orbitals from the trexio dump.
+
+  Returns a `SpinMatrix` of the orbitals, `type::String` and the basis.
+
+If the basis information is not stored in the dump file (i.e., we have a rotation instead of orbitals), 
+`basis` is returned as empty `BasisSet`.
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+If `start=true`, reads from the start file (`wf.start`) instead of the current dump file.
+"""
+function fetch_orbitals end
+function fetch_orbitals(EC::ECInfo; MO="mo", start::Bool=false)
+  open_dump(EC, "r"; start=start) do io
+    return fetch_orbitals(io, EC; MO=MO)
+  end
+end
+function fetch_orbitals(io::TrexioFile, EC::ECInfo; MO="mo")
+  println("Fetching orbitals ...")
+  basis = read_trexio_basis(io)
+  if isempty(basis)
+    cMO, type = read_trexio_rotations(io; MO=MO)
+    return cMO, type, BasisSet()  # Return empty basis for rotations
+  else
+    return read_trexio_orbitals(io, basis; MO=MO)..., basis
+  end
+end
+
+"""
+    fetch_orbital_classes([io::TrexioFile,] EC::ECInfo; MO="mo", start=false) -> (Vector{String}, Vector{String})
+
+  Fetch orbital classes from the trexio dump.
+
+Returns tuples of orbital classes for alpha and beta spins.
+Classes can be "Core", "Inactive", "Active", "Virtual", "Deleted".
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+If `start=true`, reads from the start file (`wf.start`) instead of the current dump file.
+"""
+function fetch_orbital_classes end
+function fetch_orbital_classes(EC::ECInfo; MO="mo", start::Bool=false)
+  open_dump(EC, "r"; start=start) do io
+    return fetch_orbital_classes(io, EC; MO=MO)
+  end
+end
+function fetch_orbital_classes(io::TrexioFile, EC::ECInfo; MO="mo")
+  println("Fetching orbital classes ...")
+  return read_trexio_orbital_classes(io, MO)
+end
+
+"""
+    fetch_orbital_energies([io::TrexioFile,] EC::ECInfo, MO="mo") -> (Vector{Float64}, Vector{Float64})
+  
+  Fetch orbital energies from the trexio dump.
+  
+Returns tuples of orbital energies for alpha and beta spins.
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function fetch_orbital_energies end
+function fetch_orbital_energies(ECInfo, MO="mo")
+  open_dump(ECInfo, "r") do io
+    return fetch_orbital_energies(io, ECInfo, MO)
+  end
+end
+function fetch_orbital_energies(io::TrexioFile, EC::ECInfo, MO="mo")
+  println("Fetching orbital energies ...")
+  return read_trexio_orbital_energies(io, MO)
+end
+
+"""
+    fetch_orbital_occupations([io::TrexioFile,] EC::ECInfo, MO="mo"; start=false) -> (Vector{Float64}, Vector{Float64})
+
+  Fetch orbital occupations from the trexio dump.
+
+Returns tuples of orbital occupations for alpha and beta spins.
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+If `start=true`, reads from the start file (`wf.start`) instead of the current dump file.
+"""
+function fetch_orbital_occupations end
+function fetch_orbital_occupations(EC::ECInfo, MO="mo"; start::Bool=false)
+  open_dump(EC, "r"; start=start) do io
+    return fetch_orbital_occupations(io, EC, MO)
+  end
+end
+function fetch_orbital_occupations(io::TrexioFile, EC::ECInfo, MO="mo")
+  println("Fetching orbital occupations ...")
+  return read_trexio_orbital_occupations(io, MO)
+end
+
+"""
+    OrbitalData
+
+  Container for orbital data fetched from a dump file.
+"""
+struct OrbitalData
+  cMO::SpinMatrix{Float64}
+  mo_type::String
+  basis::BasisSet
+  energies::NTuple{2,Vector{Float64}}
+  occupations::NTuple{2,Vector{Float64}}
+end
+
+"""
+    fetch_orbital_data(EC::ECInfo; MO="mo") -> Union{OrbitalData, Nothing}
+
+  Fetch all orbital data from the dump file.
+  
+  Returns `nothing` if no dump file exists (FCIDUMP-only case).
+  This should be called BEFORE opening the store file for writing,
+  to avoid issues when dump and store are the same file.
+"""
+function fetch_orbital_data(EC::ECInfo; MO="mo")
+  if !has_dumpfile(EC)
+    return nothing
+  end
+  cMO, mo_type, basis = fetch_orbitals(EC; MO=MO)
+  energies = fetch_orbital_energies(EC, MO)
+  occupations = fetch_orbital_occupations(EC, MO)
+  return OrbitalData(cMO, mo_type, basis, energies, occupations)
+end
+
+"""
+    transfer_orbitals_to_store!(io_store::TrexioFile, EC::ECInfo, orbital_data::Union{OrbitalData, Nothing}=nothing; MO="mo")
+
+  Transfer orbitals from the dump file to an already opened store file.
+
+  If `orbital_data` is provided, uses it directly. Otherwise fetches from dump file.
+  
+  **Important**: When dump and store files are the same, `orbital_data` must be
+  pre-fetched before opening the store file to avoid reading from a truncated file.
+  
+  This properly handles cases where frozen orbitals or geometry differ
+  between dump and store files.
+  
+  For FCIDUMP-only calculations (no dump file), stores a unity rotation matrix
+  instead of orbitals, allowing amplitude storage and restart.
+
+# Arguments
+- `io_store`: An already opened TrexioFile for writing
+- `EC`: Electronic structure information object
+- `orbital_data`: Pre-fetched orbital data, or `nothing` to fetch from dump
+- `MO`: "mo" for molecular orbitals or "po" for positron orbitals
+"""
+function transfer_orbitals_to_store!(io_store::TrexioFile, EC::ECInfo, 
+                                     orbital_data::Union{OrbitalData,Nothing}=nothing; MO="mo")
+  # If no orbital data was pre-fetched, this is a FCIDUMP-only case.
+  # Create a unity rotation for amplitude storage.
+  if isnothing(orbital_data)
+    println("No dump file found - storing unity rotation for FCIDUMP-only calculation ...")
+    norb = n_orbs(EC)
+    restricted = is_closed_shell(EC)
+    
+    # Create unity rotation matrix
+    unity = Matrix{Float64}(I, norb, norb)
+    if restricted
+      cRot = SpinMatrix(unity)
+    else
+      cRot = SpinMatrix(unity, copy(unity))
+    end
+    
+    # No classes for FCIDUMP-only
+    classes = (String[], String[])
+    
+    # Write unity rotation to store file
+    write_trexio_rotations(io_store, cRot; type="Rotation", classes=classes, MO=MO)
+    return
+  end
+  
+  cMO = orbital_data.cMO
+  mo_type = orbital_data.mo_type
+  basis = orbital_data.basis
+  energies = orbital_data.energies
+  occupations = orbital_data.occupations
+  
+  # If the basis is empty, we have rotations (not orbitals) - write as rotations
+  if isempty(basis)
+    println("Dumping rotations ...")
+    classes = (String[], String[])
+    write_trexio_rotations(io_store, cMO; type=mo_type, classes=classes, 
+                          energies=energies, occupations=occupations, MO=MO)
+    return
+  end
+  
+  # Generate orbital classes from the system (not from dump file, 
+  # because core orbital count may have changed)
+  if !isempty(EC.system)
+    # Save current space, setup from system, generate classes, then restore
+    space_save = save_space(EC)
+    setup_space_system!(EC; verbose=false)
+    classes = prepare_orb_classes(EC, is_restricted(cMO))
+    restore_space!(EC, space_save)
+    # Use current basis for output (projection is done when retrieving amplitudes)
+    basis = generate_basis(EC, "ao")
+  else
+    # No system available (FCIDUMP only) - skip class generation
+    classes = (String[], String[])
+  end
+  
+  # Write to store file
+  println("Dumping orbitals ...")
+  write_trexio_system(io_store, EC.system)
+  write_trexio_orbitals(io_store, cMO, basis; type=mo_type, classes=classes,
+                        energies=energies, occupations=occupations, MO=MO)
+end
+
+""" 
+    dump_rotations([io::TrexioFile,] EC::ECInfo, cRot::SpinMatrix; type="Rotation", energies=nothing, occupations=nothing, 
+                   MO="mo", biorthogonal=false)
+
+  Dump orbital rotations to TREXIO file. 
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function dump_rotations end
+function dump_rotations(EC::ECInfo, cRot::SpinMatrix; 
+                        type="", energies=nothing, occupations=nothing, MO="mo", biorthogonal=false)
+  open_dump(EC, "w") do io
+    dump_rotations(io, EC, cRot; type=type, energies=energies, occupations=occupations, MO=MO, biorthogonal=biorthogonal)
+  end
+  return
+end
+function dump_rotations(io::TrexioFile, EC::ECInfo, cRot::SpinMatrix; 
+                        type="", energies=nothing, occupations=nothing, MO="mo", biorthogonal=false)
+  println("Dumping orbital rotations ...")
+  oenergies = prepare_orb_vectors(energies, is_restricted(cRot))
+  ooccupations = prepare_orb_vectors(occupations, is_restricted(cRot))
+  classes = prepare_orb_classes(EC, is_restricted(cRot))
+  if biorthogonal && !is_biorthogonal(type)
+    type *= " biorthogonal"
+  end
+  if !is_rotation(type)
+    type *= " Rotation"
+  end
+  write_trexio_rotations(io, cRot; type, classes=classes, energies=oenergies, occupations=ooccupations, MO=MO)
+  return
+end
+
+"""
+    fetch_rotations([io::TrexioFile,] EC::ECInfo, MO="mo") -> (SpinMatrix, String)
+
+  Fetch the molecular orbital rotations from the trexio dump.
+
+  Returns a `SpinMatrix` of the rotations and `type::String`.
+
+`MO` can be "mo" for molecular orbitals or "po" for positron orbitals.
+"""
+function fetch_rotations end
+function fetch_rotations(EC::ECInfo, MO="mo")
+  open_dump(EC, "r") do io
+    return fetch_rotations(io, EC, MO)
+  end
+end
+function fetch_rotations(io::TrexioFile, EC::ECInfo, MO="mo")
+  println("Fetching orbital rotations ...")
+  return read_trexio_rotations(io, MO=MO)
+end
+
+"""
+    load_wavefunction(EC::ECInfo, what::Vector{String}; start=false, state=1, OPattern=UInt64)
+
+  Load parts of the wavefunction from file [`WfOptions.dump`](@ref ECInfos.WfOptions).
 
+  `what` can contain any of the following strings:
+  - `"all"`: load everything available (overrides other options)
+  - `"orbitals"`: load orbitals (always loaded by default)
+  - `"orbital_energies"`: load orbital energies
+  - `"orbital_occupations"`: load orbital occupations
+  - `"amplitudes"`: load CC amplitudes (restricted)
+  - `"unrestricted_amplitudes"`: load CC amplitudes (unrestricted)
+  - `"determinants"`: load selected CI determinants and coefficients
+
+# Arguments
+- `what::Vector{String}`: List of wavefunction parts to load
+- `start::Bool=false`: If true, read from `wf.start` file instead of `wf.dump`
+- `state::Int=1`: State number for determinants (1 = ground state)
+- `OPattern::Type=UInt64`: Orbital pattern type for determinants (use UInt128 for >64 orbitals)
+
+# Returns
+A `Dict{String,Any}` with the requested parts of the wavefunction:
+- `"orbitals"`: `SpinMatrix` of molecular orbitals
+- `"orbital_type"`: Type string (e.g., "RHF", "UHF")
+- `"basis"`: `BasisSet` (empty if rotation)
+- `"orbital_energies"`: Tuple of (alpha, beta) energies
+- `"orbital_occupations"`: Tuple of (alpha, beta) occupations
+- `"T1"`, `"T2"`: Restricted amplitudes
+- `"T1a"`, `"T1b"`, `"T2a"`, `"T2b"`, `"T2ab"`: Unrestricted amplitudes
+- `"determinants"`: Vector of determinants
+- `"ci_coefficients"`: Vector of CI coefficients
+
+# Example
+```julia
+# Load orbitals and amplitudes
+wf = load_wavefunction(EC, ["orbitals", "amplitudes"])
+
+# Load everything
+wf = load_wavefunction(EC, ["all"])
+
+# Load determinants for excited state
+wf = load_wavefunction(EC, ["determinants"]; state=2)
+```
 """
-    Wavefunction
+function load_wavefunction(EC::ECInfo, what::Vector{String}; 
+                           start::Bool=false, state::Int=1, OPattern::Type=UInt64)
+  wf = Dict{String,Any}()
+  all = "all" in what
+  
+  # Load orbitals (always loaded)
+  open_dump(EC, "r"; start=start) do io
+    wf["orbitals"], wf["orbital_type"], wf["basis"] = fetch_orbitals(io, EC)
+    if all || "orbital_energies" in what
+      wf["orbital_energies"] = fetch_orbital_energies(io, EC)
+    end
+    if all || "orbital_occupations" in what
+      wf["orbital_occupations"] = fetch_orbital_occupations(io, EC)
+    end
+    # Load amplitudes
+    if all || "amplitudes" in what
+      if has_amplitudes(io, EC; unrestricted=false)
+        T1, T2 = fetch_restricted_amplitudes(io, EC)
+        if !isempty(T1)
+          wf["T1"] = T1
+        end
+        if !isempty(T2)
+          wf["T2"] = T2
+        end
+      end
+    end
+    if all || "unrestricted_amplitudes" in what
+      if has_amplitudes(io, EC; unrestricted=true)
+        T1a, T1b, T2a, T2b, T2ab = fetch_unrestricted_amplitudes(io, EC)
+        if !isempty(T1a)
+          wf["T1a"] = T1a
+        end
+        if !isempty(T1b)
+          wf["T1b"] = T1b
+        end
+        if !isempty(T2a)
+          wf["T2a"] = T2a
+        end
+        if !isempty(T2b)
+          wf["T2b"] = T2b
+        end
+        if !isempty(T2ab)
+          wf["T2ab"] = T2ab
+        end
+      end
+    end
+  end
+  
+  # Load determinants (stored in separate state-specific files)
+  if all || "determinants" in what
+    dets, coeffs = fetch_determinants(EC; start=start, OPattern=OPattern, state=state)
+    if !isempty(dets)
+      wf["determinants"] = dets
+      wf["ci_coefficients"] = coeffs
+    end
+  end
+  
+  return wf
+end
+
+"""
+    save_wavefunction(EC::ECInfo, wf::AbstractDict; state=1)
+
+  Save parts of the wavefunction to file [`WfOptions.store`](@ref ECInfos.WfOptions) or 
+  [`WfOptions.dump`](@ref ECInfos.WfOptions) (if `store` is empty).
+
+  `wf` can contain any of the following keys:
+
+**Orbital data:**
+- `"basis"`: basis set information
+- `"orbitals"`: molecular orbitals (`SpinMatrix`)
+- `"rotations"`: orbital rotations (`SpinMatrix`) - alternative to `"orbitals"`
+- `"orbital_type"`: type of the orbitals (e.g., "RHF", "UHF", "ROHF", "MCSCF")
+- `"orbital_energies"`: molecular orbital energies
+- `"orbital_occupations"`: molecular orbital occupations
+
+**Restricted CC amplitudes:**
+- `"T1"`: singles amplitudes (nvirt × nocc)
+- `"T2"`: doubles amplitudes (nvirt × nvirt × nocc × nocc)
+
+**Unrestricted CC amplitudes:**
+- `"T1a"`, `"T1b"`: α and β singles amplitudes
+- `"T2a"`, `"T2b"`, `"T2ab"`: αα, ββ, and αβ doubles amplitudes
+
+**Selected CI (CIPHI) data:**
+- `"determinants"`: vector of determinants
+- `"ci_coefficients"`: CI coefficients (vector for single state, matrix for multi-state)
 
-A wavefunction object contains MO coefficients together with the corresponding basis set,
-information about frozen orbitals (e.g., frozen core), CC amplitudes, and other information.
+# Arguments
+- `wf::AbstractDict`: Dictionary containing wavefunction data
+- `state::Int=1`: State number for determinants (used when `ci_coefficients` is a vector)
 
-All information is stored on disk in a HDF5 file, and is loaded into memory only when needed.
+# Example
+```julia
+# Save orbitals and amplitudes
+save_wavefunction(EC, Dict(
+    "orbitals" => cMO,
+    "orbital_type" => "RHF",
+    "T1" => T1,
+    "T2" => T2
+))
 
-The structure of the HDF5 file is as follows (with `track_order=true`):
+# Save determinants for ground state
+save_wavefunction(EC, Dict(
+    "determinants" => dets,
+    "ci_coefficients" => coeffs
+); state=1)
+
+# Save multi-state determinants (each column is a state)
+save_wavefunction(EC, Dict(
+    "determinants" => dets,
+    "ci_coefficients" => coeffs_matrix  # n_dets × n_states
+))
 ```
-/EC
-  /Molecule1
-    <name>
-    <geometry>
-    /BasisSet1
-      <basis set information>
-      /State1
-        <number of electrons>
-        <spin multiplicity>
-        <occupation (alpha/beta)>
-        <MO coefficients>
-        <list of frozen orbitals>
-        <CC amplitudes>
-        <other information>
-      /State2
-      ...
-    /BasisSet2
-    ...
-  /Molecule2
-    ...
+"""
+function save_wavefunction(EC::ECInfo, wf::AbstractDict; state::Int=1)
+  # Save orbitals/rotations and amplitudes to the main dump file
+  has_orbitals = haskey(wf, "orbitals") || haskey(wf, "rotations")
+  has_amplitudes = haskey(wf, "T1") || haskey(wf, "T2") || 
+                   haskey(wf, "T1a") || haskey(wf, "T1b") ||
+                   haskey(wf, "T2a") || haskey(wf, "T2b") || haskey(wf, "T2ab")
+  
+  if has_orbitals
+    open_dump(EC, "w") do io
+      if haskey(wf, "orbitals") 
+        if haskey(wf, "basis") && !isempty(wf["basis"])
+          dump_orbitals(io, EC, wf["orbitals"]; 
+                        basis=wf["basis"], type=get(wf, "orbital_type", "USER"), 
+                        energies=get(wf, "orbital_energies", nothing), 
+                        occupations=get(wf, "orbital_occupations", nothing))
+        else
+          dump_rotations(io, EC, wf["orbitals"]; 
+                         type=get(wf, "orbital_type", "USER"), 
+                         energies=get(wf, "orbital_energies", nothing), 
+                         occupations=get(wf, "orbital_occupations", nothing),
+                         biorthogonal=is_biorthogonal(get(wf, "orbital_type", "")))
+        end
+      elseif haskey(wf, "rotations") 
+        dump_rotations(io, EC, wf["rotations"]; 
+                       type=get(wf, "orbital_type", "USER"), 
+                       energies=get(wf, "orbital_energies", nothing), 
+                       occupations=get(wf, "orbital_occupations", nothing),
+                       biorthogonal=is_biorthogonal(get(wf, "orbital_type", "")))
+      end
+    end
+  end
+  
+  # Save amplitudes (requires update mode if orbitals were written)
+  if has_amplitudes
+    mode = has_orbitals ? "u" : "w"
+    open_dump(EC, mode) do io
+      # Transfer orbitals if we didn't write them above but need them for amplitudes
+      if !has_orbitals
+        orbital_data = fetch_orbital_data(EC)
+        transfer_orbitals_to_store!(io, EC, orbital_data)
+      end
+      
+      # Restricted amplitudes
+      if haskey(wf, "T1") || haskey(wf, "T2")
+        T1 = get(wf, "T1", zeros(0, 0))
+        T2 = get(wf, "T2", zeros(0, 0, 0, 0))
+        dump_amplitudes(io, EC, T1, T2)
+      end
+      
+      # Unrestricted amplitudes
+      if haskey(wf, "T1a") || haskey(wf, "T1b") || 
+         haskey(wf, "T2a") || haskey(wf, "T2b") || haskey(wf, "T2ab")
+        T1a = get(wf, "T1a", zeros(0, 0))
+        T1b = get(wf, "T1b", zeros(0, 0))
+        T2a = get(wf, "T2a", zeros(0, 0, 0, 0))
+        T2b = get(wf, "T2b", zeros(0, 0, 0, 0))
+        T2ab = get(wf, "T2ab", zeros(0, 0, 0, 0))
+        dump_amplitudes(io, EC, T1a, T1b, T2a, T2b, T2ab)
+      end
+    end
+  end
+  
+  # Save determinants (stored in separate state-specific files)
+  if haskey(wf, "determinants") && haskey(wf, "ci_coefficients")
+    dets = wf["determinants"]
+    coeffs = wf["ci_coefficients"]
+    
+    if coeffs isa AbstractMatrix
+      # Multi-state: each column is a state
+      dump_determinants_multistate(EC, dets, coeffs)
+    else
+      # Single state
+      dump_determinants(EC, dets, coeffs; state=state)
+    end
+  end
+  
+  return
+end
+
+"""
+    copy_wavefunction(EC::ECInfo, tofile::AbstractString=""; start=false, state=0)
+
+  Copy the wavefunction dump file to `tofile`. If `tofile` is not given, copy to the current dump file for writing.
+
+# Arguments
+- `tofile::AbstractString=""`: Destination file path. If empty, copies to `wf.store`.
+- `start::Bool=false`: If true, copy from `wf.start` file instead of `wf.dump`.
+- `state::Int=0`: State number for determinant files. If 0, copies the main dump file.
+                   If >0, copies the state-specific determinant file (e.g., `file_state2.h5`).
+
+  Note: This does not check the contents of the files.
+
+# Examples
+```julia
+# Copy current dump to store
+copy_wavefunction(EC)
+
+# Copy start file to a backup
+copy_wavefunction(EC, "backup.h5"; start=true)
+
+# Copy determinant file for state 2
+copy_wavefunction(EC, "state2_backup.h5"; state=2)
 ```
+"""
+function copy_wavefunction(EC::ECInfo, tofile::AbstractString=""; start::Bool=false, state::Int=0)
+  if state > 0
+    # Copy state-specific determinant file
+    base_filename, _ = dumpfile(EC, "r"; start=start)
+    from_filename = state_filename(base_filename, state)
+    from_fullpath = joinpath(EC.scr, from_filename)
+    
+    if !isfile(from_fullpath)
+      @warn "State file $from_filename not found, nothing to copy."
+      return
+    end
+    
+    if tofile == ""
+      # Default: copy to store location with state suffix
+      base_store, _ = dumpfile(EC, "w")
+      to_fullpath = joinpath(EC.scr, state_filename(base_store, state))
+    else
+      to_fullpath = tofile
+    end
+  else
+    # Copy main dump file
+    from_fullpath = dumpfile(EC, "r"; start=start)[2]
+    to_fullpath = tofile == "" ? dumpfile(EC, "w")[2] : tofile
+  end
+  
+  cp(from_fullpath, to_fullpath; force=true)
+  return
+end
+
+"""
+    is_rotation(type)
+
+  Returns true if the given orbital type is an orbital rotation 
+  (i.e., a unitary transformation of orbitals rather than LCAO coefficients).
+"""
+is_rotation(type) = "rotation" ∈ split(lowercase(type))
+
+"""
+    is_biorthogonal(type)
+
+  Returns true if the given orbital type is a bi-orthogonal rotation.
+"""
+is_biorthogonal(type::AbstractString) = "biorthogonal" ∈ split(lowercase(type))
 
-The groups can be deleted by calling `delete!(wf; molecule, basis, state)` or 
-kept (i.e., deleting everything else) by calling `keep!(wf; molecule, basis, state)`.
 """
-@kwdef struct Wavefunction
-  filename::String="wf.h5"
+    dump_amplitudes([io::TrexioFile,] EC::ECInfo, T1, T2)
+
+  Dump closed-shell CC amplitudes to TREXIO file.
+
+  `T1` is the singles amplitude matrix (nvirt × nocc).
+  `T2` is the doubles amplitude tensor (nvirt × nvirt × nocc × nocc).
+"""
+function dump_amplitudes end
+function dump_amplitudes(EC::ECInfo, T1::AbstractMatrix, T2::AbstractArray{<:Real,4})
+  open_dump(EC, "u") do io
+    dump_amplitudes(io, EC, T1, T2)
+  end
+  return
 end
+function dump_amplitudes(io::TrexioFile, EC::ECInfo, T1::AbstractMatrix, T2::AbstractArray{<:Real,4})
+  println("Dumping amplitudes ...")
+  write_trexio_amplitudes(io, T1, T2)
+  return
+end
+
+"""
+    dump_amplitudes([io::TrexioFile,] EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+
+  Dump unrestricted CC amplitudes to TREXIO file.
+
+  `T1a`, `T1b` are the α and β singles amplitude matrices.
+  `T2a`, `T2b`, `T2ab` are the αα, ββ, and αβ doubles amplitude tensors.
+"""
+function dump_amplitudes(EC::ECInfo, T1a::AbstractMatrix, T1b::AbstractMatrix, 
+                         T2a::AbstractArray{<:Real,4}, T2b::AbstractArray{<:Real,4}, 
+                         T2ab::AbstractArray{<:Real,4})
+  open_dump(EC, "u") do io
+    dump_amplitudes(io, EC, T1a, T1b, T2a, T2b, T2ab)
+  end
+  return
+end
+function dump_amplitudes(io::TrexioFile, EC::ECInfo, 
+                         T1a::AbstractMatrix, T1b::AbstractMatrix, 
+                         T2a::AbstractArray{<:Real,4}, T2b::AbstractArray{<:Real,4}, 
+                         T2ab::AbstractArray{<:Real,4})
+  println("Dumping amplitudes ...")
+  write_trexio_amplitudes(io, T1a, T1b, T2a, T2b, T2ab)
+  return
+end
+
+"""
+    fetch_restricted_amplitudes([io::TrexioFile,] EC::ECInfo; start=false)
+
+  Fetch restricted CC amplitudes from the trexio dump.
+
+  Returns `(T1, T2)` for closed-shell case.
+  If `start=true`, reads from the start file (`wf.start`) first.
+
+  Returns empty arrays if amplitudes are not found in the dump file.
+"""
+function fetch_restricted_amplitudes end
+function fetch_restricted_amplitudes(EC::ECInfo; start::Bool=false)
+  open_dump(EC, "r"; start=start) do io
+    return fetch_restricted_amplitudes(io, EC)
+  end
+end
+function fetch_restricted_amplitudes(io::TrexioFile, EC::ECInfo)
+  println("Fetching restricted amplitudes ...")
+  T1 = read_trexio_singles(io)
+  T2 = read_trexio_doubles(io)
+  return (T1, T2)
+end
+
+"""
+    fetch_unrestricted_amplitudes([io::TrexioFile,] EC::ECInfo; start=false)
+
+  Fetch unrestricted CC amplitudes from the trexio dump.
 
-Wavefunction(EC::AbstractECInfo, filename="wf.h5") = Wavefunction(joinpath(EC.scr, filename))
+  Returns `(T1a, T1b, T2a, T2b, T2ab)` for unrestricted case.
+  If `start=true`, reads from the start file (`wf.start`) first.
 
+  Returns empty arrays if amplitudes are not found in the dump file.
+"""
+function fetch_unrestricted_amplitudes end
+function fetch_unrestricted_amplitudes(EC::ECInfo; start::Bool=false)
+  open_dump(EC, "r"; start=start) do io
+    return fetch_unrestricted_amplitudes(io, EC)
+  end
+end
+function fetch_unrestricted_amplitudes(io::TrexioFile, EC::ECInfo)
+  println("Fetching unrestricted amplitudes ...")
+  T1a, T1b = read_trexio_unrestricted_singles(io)
+  T2a, T2b, T2ab = read_trexio_unrestricted_doubles(io)
+  return (T1a, T1b, T2a, T2b, T2ab)
+end
+
+"""
+    has_amplitudes([io::TrexioFile,] EC::ECInfo; unrestricted=false, start=false)
+
+  Check if amplitudes are stored in the dump file.
+  If `start=true`, checks the start file (`wf.start`) first.
+
+  Returns `true` if amplitudes (singles or doubles) are found.
+"""
+function has_amplitudes end
+function has_amplitudes(EC::ECInfo; unrestricted::Bool=false, start::Bool=false)
+  filename, full_filename = dumpfile(EC, "r"; start=start)
+  if !isfile(full_filename)
+    return false
+  end
+  open_dump(EC, "r"; start=start) do io
+    return has_amplitudes(io, EC; unrestricted=unrestricted)
+  end
+end
+function has_amplitudes(io::TrexioFile, EC::ECInfo; unrestricted::Bool=false)
+  return has_trexio_amplitudes(io; unrestricted=unrestricted)
+end
+
+# ============================================================================
+# Determinant I/O for CIPHI wave functions
+# ============================================================================
+
+"""
+    state_filename(filename::String, state::Int) -> String
+
+Generate state-specific filename for multi-state storage.
+Per TREXIO standard, each state is stored in a separate file:
+- State 1 (ground): `filename.h5`
+- State 2: `filename_state2.h5`
+- State n: `filename_state{n}.h5`
+"""
+function state_filename(filename::String, state::Int)
+  state == 1 && return filename
+  base, ext = splitext(filename)
+  return "$(base)_state$(state)$(ext)"
+end
+
+"""
+    dump_determinants([io::TrexioFile,] EC::ECInfo, dets, coeffs; state=1)
+
+Dump CIPHI determinants and CI coefficients to TREXIO file.
+
+For multi-state calculations, each state should be stored separately using
+the `state` parameter. State 1 goes to the main file, state n goes to
+`filename_state{n}.h5`.
+
+# Arguments
+- `dets::Vector{<:AbstractDeterminant}`: Determinants with alpha/beta occupation patterns
+- `coeffs::AbstractVector{Float64}`: CI coefficients for this state
+- `state::Int=1`: State number (1 = ground state)
+
+# Example
+```julia
+# Store ground state
+dump_determinants(EC, dets, coeffs[:, 1]; state=1)
+# Store excited state
+dump_determinants(EC, dets, coeffs[:, 2]; state=2)
+```
+"""
+function dump_determinants end
+
+function dump_determinants(EC::ECInfo, dets::Vector{D}, coeffs::AbstractVector{Float64}; 
+                           state::Int=1) where {D}
+  if EC.options.wf.store == ""
+    return
+  end
+  filename = state_filename(EC.options.wf.store, state)
+  full_filename = joinpath(EC.scr, filename)
+  println("Storing determinants (state $state) to $filename ...")
+  
+  # Register the file in EC.files
+  add_file!(EC, filename, "TREXIO CIPHI determinants state $state"; overwrite=true)
+  
+  # Pre-fetch orbital data BEFORE opening store file for writing
+  orbital_data = fetch_orbital_data(EC)
+  
+  open_trexio(full_filename, "w") do io
+    transfer_orbitals_to_store!(io, EC, orbital_data)
+    dump_determinants(io, dets, coeffs)
+  end
+  return
+end
+
+function dump_determinants(io::TrexioFile, dets::Vector{D}, 
+                           coeffs::AbstractVector{Float64}) where {D}
+  write_trexio_determinants(io, dets, coeffs)
+  return
+end
+
+"""
+    fetch_determinants([io::TrexioFile,] EC::ECInfo; start=false, OPattern=UInt64, state=1)
+
+Fetch CIPHI determinants and CI coefficients from TREXIO file.
+
+# Arguments
+- `start::Bool=false`: If true, read from `wf.start` file instead of `wf.dump`
+- `OPattern::Type=UInt64`: Type for orbital patterns (use UInt128 for >64 orbitals)
+- `state::Int=1`: State number to read
+
+# Returns
+- `(determinants, coefficients)`: Tuple of determinant vector and coefficient vector
+
+# Example
+```julia
+dets, coeffs = fetch_determinants(EC; state=1)
+# For systems with >64 orbitals:
+dets, coeffs = fetch_determinants(EC; OPattern=UInt128)
+```
+"""
+function fetch_determinants end
+
+function fetch_determinants(EC::ECInfo; start::Bool=false, OPattern::Type=UInt64, state::Int=1)
+  base_filename, base_full = dumpfile(EC, "r"; start=start)
+  filename = state_filename(base_filename, state)
+  full_filename = joinpath(EC.scr, filename)
+  
+  if !isfile(full_filename)
+    println("Determinant file $filename not found.")
+    return SimpleDeterminant{OPattern}[], Float64[]
+  end
+  
+  println("Fetching determinants (state $state) from $filename ...")
+  open_trexio(full_filename, "r") do io
+    return fetch_determinants(io; OPattern=OPattern)
+  end
+end
+
+function fetch_determinants(io::TrexioFile; OPattern::Type=UInt64)
+  return read_trexio_determinants(io; OPattern=OPattern)
+end
+
+"""
+    has_determinants([io::TrexioFile,] EC::ECInfo; start=false, state=1)
+
+Check if determinants are stored in the TREXIO file.
+
+# Arguments
+- `start::Bool=false`: If true, check `wf.start` file instead of `wf.dump`
+- `state::Int=1`: State number to check
+
+# Returns
+`true` if determinants are found in the file.
+"""
+function has_determinants end
+
+function has_determinants(EC::ECInfo; start::Bool=false, state::Int=1)
+  base_filename, _ = dumpfile(EC, "r"; start=start)
+  filename = state_filename(base_filename, state)
+  full_filename = joinpath(EC.scr, filename)
+  
+  if !isfile(full_filename)
+    return false
+  end
+  
+  open_trexio(full_filename, "r") do io
+    return has_determinants(io)
+  end
+end
+
+function has_determinants(io::TrexioFile)
+  return has_trexio_determinants(io)
+end
+
+"""
+    dump_determinants_multistate(EC::ECInfo, dets, coeffs_matrix)
+
+Dump determinants and coefficients for multiple states to separate files.
+
+# Arguments
+- `EC::ECInfo`: Electronic structure information
+- `dets::Vector{<:AbstractDeterminant}`: Determinants (same for all states)
+- `coeffs_matrix::Matrix{Float64}`: CI coefficients matrix (n_dets × n_states)
+
+Each state is stored in a separate file per TREXIO standard.
+"""
+function dump_determinants_multistate(EC::ECInfo, dets::Vector{D}, 
+                                      coeffs_matrix::AbstractMatrix{Float64}) where {D}
+  nstates = size(coeffs_matrix, 2)
+  for state in 1:nstates
+    dump_determinants(EC, dets, coeffs_matrix[:, state]; state=state)
+  end
+  return
+end
 
 end #module
\ No newline at end of file
diff --git a/src/tools/bufvec.jl b/src/tools/bufvec.jl
new file mode 100644
index 00000000..c91e3ef0
--- /dev/null
+++ b/src/tools/bufvec.jl
@@ -0,0 +1,196 @@
+# bufvec.jl - Type-stable buffered vector with parametrized storage
+
+"""
+    BufVec{T,A<:AbstractVector{T}} <: AbstractVector{T}
+
+Type-stable buffered vector with pre-allocated storage and parametrized buffer type.
+
+The buffer does NOT auto-grow. Attempting to push beyond capacity will error
+(unless `@inbounds` is used, which skips the check).
+
+# Type Parameters
+- `T` - Element type
+- `A` - Buffer type (e.g., `Vector{T}`, `SubArray{T}`, etc.)
+
+# Fields
+- `data::A` - Pre-allocated storage buffer
+- `length::Int` - Current number of elements in use
+
+# Example
+```julia
+# Create a buffer from a pre-allocated vector
+data = Vector{Float64}(undef, 100)
+buf = BufVec(data)
+
+# Add elements (errors if exceeding capacity)
+push!(buf, 1.0)
+push!(buf, 2.0)
+
+# Access elements
+x = buf[1]
+
+# Iterate with SIMD
+s = 0.0
+@inbounds @simd for i in 1:length(buf)
+  s += buf[i]
+end
+
+# Clear for reuse
+empty!(buf)
+```
+"""
+mutable struct BufVec{T,A<:AbstractVector{T}} <: AbstractVector{T}
+  data::A
+  len::Int
+  
+  function BufVec{T,A}(data::A) where {T,A<:AbstractVector{T}}
+    new{T,A}(data, 0)
+  end
+  
+  function BufVec{T,A}(data::A, len::Int) where {T,A<:AbstractVector{T}}
+    if len < 0 || len > length(data)
+      throw(ArgumentError("length must be between 0 and $(length(data)), got $len"))
+    end
+    new{T,A}(data, len)
+  end
+end
+
+# Convenience constructors
+BufVec(data::A) where {T,A<:AbstractVector{T}} = BufVec{T,A}(data)
+BufVec(data::A, length::Int) where {T,A<:AbstractVector{T}} = BufVec{T,A}(data, length)
+
+# AbstractArray interface
+Base.size(buf::BufVec) = (buf.len,)
+Base.length(buf::BufVec) = buf.len
+Base.eltype(::Type{BufVec{T,A}}) where {T,A} = T
+
+Base.@propagate_inbounds function Base.getindex(buf::BufVec, i::Int)
+  @boundscheck checkbounds(buf, i)
+  return buf.data[i]
+end
+
+Base.@propagate_inbounds function Base.setindex!(buf::BufVec, val, i::Int)
+  @boundscheck checkbounds(buf, i)
+  buf.data[i] = val
+  return val
+end
+
+# Capacity management
+@inline capacity(buf::BufVec) = length(buf.data)
+@inline is_full(buf::BufVec) = buf.len == capacity(buf)
+@inline Base.isempty(buf::BufVec) = buf.len == 0
+
+# Modification operations
+Base.@propagate_inbounds function Base.push!(buf::BufVec{T}, val) where {T}
+  @boundscheck begin
+    if is_full(buf)
+      throw(ArgumentError("Buffer is full (capacity=$(capacity(buf)))"))
+    end
+  end
+  buf.len += 1
+  buf.data[buf.len] = val
+  return buf
+end
+
+Base.@propagate_inbounds function Base.append!(buf::BufVec{T}, items) where {T}
+  n_items = length(items)
+  new_length = buf.len + n_items
+  
+  if new_length > capacity(buf)
+    throw(ArgumentError("Cannot append $n_items items: would exceed capacity $(capacity(buf))"))
+  end
+
+  for item in items
+    buf.len += 1
+    buf.data[buf.len] = item
+  end
+  
+  return buf
+end
+
+Base.@propagate_inbounds function Base.pop!(buf::BufVec)
+  if isempty(buf)
+    throw(ArgumentError("Buffer is empty"))
+  end
+  val = buf.data[buf.len]
+  buf.len -= 1
+  return val
+end
+
+function Base.empty!(buf::BufVec)
+  buf.len = 0
+  return buf
+end
+
+function Base.resize!(buf::BufVec, n::Int)
+  if n < 0 || n > capacity(buf)
+    throw(ArgumentError("Cannot resize to $n: must be between 0 and $(capacity(buf))"))
+  end
+  buf.len = n
+  return buf
+end
+
+Base.sizehint!(buf::BufVec, n::Int) = buf
+
+# Iteration
+Base.@propagate_inbounds function Base.iterate(buf::BufVec, state=1)
+  state > buf.len && return nothing
+  val = buf.data[state]
+  return (val, state + 1)
+end
+
+# Display
+function Base.show(io::IO, buf::BufVec{T,A}) where {T,A}
+  print(io, "BufVec{$T,$A}(length=$(buf.len), capacity=$(capacity(buf)))")
+  if buf.len > 0
+    print(io, " [")
+    for i in 1:buf.len
+      print(io, " ", buf[i])
+    end
+    print(io, "]")
+  end
+end
+
+function Base.show(io::IO, ::MIME"text/plain", buf::BufVec{T,A}) where {T,A}
+  if get(io, :compact, false)
+    print(io, "BufVec{$T,$A}(length=$(buf.len), capacity=$(capacity(buf)))")
+    if buf.len > 0
+      print(io, " [")
+      for i in 1:buf.len
+        print(io, " ", buf[i])
+      end
+      print(io, "]")
+    end
+  else
+    println(io, "BufVec{$T,$A} with $(buf.len) elements (capacity=$(capacity(buf))):")
+    if buf.len > 0
+      Base.print_array(io, buf[1:buf.len])
+    end
+  end
+end
+
+# Conversion and copying
+Base.Vector(buf::BufVec{T}) where {T} = buf.len > 0 ? buf.data[1:buf.len] : T[]
+
+function Base.copy(buf::BufVec{T,A}) where {T,A}
+  new_data = copy(buf.data)
+  return BufVec(new_data, buf.len)
+end
+
+Base.@propagate_inbounds function Base.copyto!(dest::BufVec, src::BufVec)
+  if length(src) > capacity(dest)
+    throw(ArgumentError("Source length $(length(src)) exceeds destination capacity $(capacity(dest))"))
+  end
+  copyto!(dest.data, 1, src.data, 1, src.len)
+  dest.len = src.len
+  return dest
+end
+
+# Comparison
+@inline function Base.:(==)(a::BufVec, b::BufVec)
+  a.len == b.len || return false
+  @inbounds for i in 1:a.len
+    a.data[i] == b.data[i] || return false
+  end
+  return true
+end
diff --git a/src/tools/input_utils.jl b/src/tools/input_utils.jl
new file mode 100644
index 00000000..4d89162b
--- /dev/null
+++ b/src/tools/input_utils.jl
@@ -0,0 +1,222 @@
+
+"""
+    clean_exprstring(expr)
+
+  Return a clean string from an expression, i.e., without empty spaces and extra parentheses.
+
+  # Examples
+```julia
+julia> clean_exprstring(:(SVD-CCSD))
+"SVD-CCSD"
+julia> clean_exprstring(:(eom-svd-df-ccsd(t)))
+"eom-svd-df-ccsd(t)"
+```
+"""
+function clean_exprstring(expr)
+  if !(expr isa Expr) || expr.head != :call || expr.args[1] ∉ [:-, :+, :*, :/]
+    return string(expr)
+  end
+  return join([clean_exprstring(a) for a in expr.args[2:end]], string(expr.args[1]))
+end
+
+"""
+    separate_kwargs(args)
+
+  Separate keyword arguments from positional arguments in macro input.
+
+  Returns `(positional_args, kwargs)` where:
+  - `positional_args`: Vector of non-keyword arguments
+  - `kwargs`: Vector of `Expr(:kw, key, esc(value))` for keyword arguments
+
+  Keyword arguments are expressions with head `:(=)`.
+
+# Example
+```julia
+# In a macro definition:
+macro mymacro(args...)
+  positional, kwargs = separate_kwargs(args)
+  # positional contains non-keyword args
+  # kwargs can be splatted: some_function(x; \$(kwargs...))
+end
+```
+"""
+function separate_kwargs(args)
+  kwargs = Expr[]
+  positional = []
+  for arg in args
+    if arg isa Expr && arg.head == :(=)
+      push!(kwargs, Expr(:kw, arg.args[1], esc(arg.args[2])))
+    else
+      push!(positional, arg)
+    end
+  end
+  return positional, kwargs
+end
+
+"""
+    is_options_block(arg)
+
+Check if `arg` is a `begin...end` block for local options.
+"""
+function is_options_block(arg)
+  return arg isa Expr && arg.head == :block
+end
+
+"""
+    add_kwarg!(opts_dict, opt_name, item)
+
+Add a key=value pair `item` to `opts_dict` under category `opt_name`.
+
+The `item` must be an expression with head `:(=)` or `:kw`.
+The value is escaped so variables are evaluated in the caller's scope.
+"""
+function add_kwarg!(opts_dict::Dict{Symbol, Vector{Expr}}, opt_name::Symbol, item::Expr)
+  if item.head == :(=) || item.head == :kw
+    if !haskey(opts_dict, opt_name)
+      opts_dict[opt_name] = Expr[]
+    end
+    # Escape the value so variables are evaluated in caller's scope
+    push!(opts_dict[opt_name], Expr(:(=), item.args[1], esc(item.args[2])))
+  else
+    error("Expected key=value pair in options block, got: $item")
+  end
+end
+
+"""
+    parse_macro_options!(opts_dict, arg)
+
+Parse a macro-style option expression (`@set category key=val ...`) and add entries to `opts_dict`.
+"""
+function parse_macro_options!(opts_dict::Dict{Symbol, Vector{Expr}}, arg::Expr)
+  macro_sym = arg.args[1]
+  if macro_sym != Symbol("@set") && macro_sym != Symbol("@opt")
+    error("Unknown macro '$macro_sym' in options block. Use: @set category key=value")
+  end
+  # Parse @set style: @set wf charge=-1 ms2=1
+  # args[1] = @set, args[2] = LineNumberNode, args[3] = option_name, args[4+] = key=value pairs
+  opt_name = nothing
+  for i in 2:length(arg.args)
+    item = arg.args[i]
+    item isa LineNumberNode && continue
+    if isnothing(opt_name)
+      # First non-LineNumberNode argument is the option category
+      if item isa Symbol
+        opt_name = item
+      else
+        error("Expected option category name after @set, got: $item")
+      end
+    else
+      add_kwarg!(opts_dict, opt_name, item)
+    end
+  end
+end
+
+"""
+    parse_call_options!(opts_dict, arg)
+
+Parse a function-call style option expression (`category(key=val, ...)`) and add entries to `opts_dict`.
+"""
+function parse_call_options!(opts_dict::Dict{Symbol, Vector{Expr}}, arg::Expr)
+  opt_name = arg.args[1]
+  for i in 2:length(arg.args)
+    add_kwarg!(opts_dict, opt_name, arg.args[i])
+  end
+end
+
+"""
+    parse_options_block(block::Expr)
+
+Parse a `begin...end` block with local options and return code that constructs 
+a NamedTuple for `with_local_options`.
+
+Each line in the block should have one of these formats:
+- Set-macro style: `@set option_name key1=val1 key2=val2 ...`
+- Function-call style: `option_name(key1=val1, key2=val2, ...)`
+
+Multiple lines for the same option category are merged together.
+
+For example:
+```julia
+begin
+  @set wf charge=-1 ms2=1
+  @set cc maxit=30
+  @set cc thr=1.e-10
+end
+# or equivalently:
+begin
+  wf(charge=-1, ms2=1)
+  cc(maxit=30, thr=1.e-10)
+end
+```
+Returns an expression that creates: `(wf=(charge=-1, ms2=1), cc=(maxit=30, thr=1.e-10))`
+"""
+function parse_options_block(block::Expr)
+  @assert block.head == :block "Expected begin...end block"
+  # Use a Dict to collect options per category (to allow merging)
+  opts_dict = Dict{Symbol, Vector{Expr}}()
+  
+  for arg in block.args
+    arg isa LineNumberNode && continue
+    if arg isa Symbol
+      error("Option category '$arg' specified without any settings")
+    elseif arg isa Expr
+      if arg.head == :macrocall
+        parse_macro_options!(opts_dict, arg)
+      elseif arg.head == :call
+        parse_call_options!(opts_dict, arg)
+      elseif arg.head == :(=)
+        error("Direct assignment not supported in options block. Use: @set category key=value")
+      else
+        error("Unexpected expression in options block: $arg")
+      end
+    end
+  end
+  
+  if isempty(opts_dict)
+    return :(NamedTuple())
+  end
+  
+  # Build the final NamedTuple expression from the collected options
+  opts = Expr[]
+  for (opt_name, kwargs) in opts_dict
+    inner_tuple = Expr(:tuple, kwargs...)
+    push!(opts, Expr(:(=), opt_name, inner_tuple))
+  end
+  return Expr(:tuple, opts...)
+end
+
+"""
+    @var2string(var, strvar="", type=AbstractString)
+
+  Return string representation of `var`.
+
+  If `var` is a String (or `type`) variable, return the value of the variable.
+  Otherwise, return the string representation of `var` (or `strvar` if provided).
+
+  # Examples
+```julia
+julia> @var2string(CCSD)
+"CCSD"
+julia> CCSD = "UCCSD";
+julia> @var2string(CCSD)
+"UCCSD"
+```
+"""
+macro var2string(var, strvar="", type=AbstractString)
+  if strvar == ""
+    strvar = clean_exprstring(var)
+  end
+  valvar = :($(esc(var)))
+  return quote
+    isvar = [false]
+    try @assert(typeof($(esc(var))) <: $(esc(type)))  # check if var is defined and of correct type
+      isvar[1] = true
+    catch
+    end
+    if isvar[1]
+      $valvar
+    else
+      $(esc(strvar))
+    end
+  end
+end
diff --git a/src/tools/mnpy.jl b/src/tools/mnpy.jl
index 3ebcfd14..13891ae3 100644
--- a/src/tools/mnpy.jl
+++ b/src/tools/mnpy.jl
@@ -189,8 +189,12 @@ function parseheader(s::AbstractString, ::Type{Array{T,N}}) where {T,N}
     if s != ""
         error("malformed header")
     end
-    @assert Tnpy <: T "Missmatch between header type ($Tnpy) and requested type ($T)"
-    @assert N == Any || shape isa NTuple{N,Int} "Shape should be a tuple of $N integers"
+    if !(Tnpy <: T)
+      error("Missmatch between header type $Tnpy and requested type $T")
+    end
+    if N != Any && !(shape isa NTuple{N,Int})
+      error("Shape should be a tuple of $N integers")
+    end
     Header{T,N}(shape)
 end
 
diff --git a/src/tools/mtensoroperations.jl b/src/tools/mtensoroperations.jl
new file mode 100644
index 00000000..a02289b6
--- /dev/null
+++ b/src/tools/mtensoroperations.jl
@@ -0,0 +1,121 @@
+"""
+    MTensorOperations
+
+Utilities for operations on tensors. This module provides wrappers around 
+`TensorOperations.jl` and `StridedViews.jl` macros and functions.
+
+The functions and macros are reexported by `TensorTools` module.
+"""
+module MTensorOperations
+using TensorOperations
+using StridedViews
+export @mtensor, @mtensoropt
+export @tensor, @tensoropt # reexport @tensor, @tensoropt
+export @mview, mview
+
+save_tensorcalls() = false
+
+if save_tensorcalls()
+  include("tensoranalyzer.jl")
+  write_header4tensorcalls()
+end
+
+"""
+    mtensor(ex)
+
+Macro for tensor operations with manual allocator.
+"""
+macro mtensor(ex)
+  if save_tensorcalls()
+    print_tensor4tensorcalls(Symbol("@tensor"), ex)
+  end
+  return esc(:(@tensor $ex))
+  # TODO: activate manual allocator
+  # return esc(:(@mtensor allocator = TensorOperations.ManualAllocator() $ex))
+end
+
+macro mtensoropt(args::Vararg{Expr})
+  if save_tensorcalls()
+    print_tensor4tensorcalls(Symbol("@tensoropt"), args...)
+  end
+  return esc(:(@tensoropt $(args...)))
+  # TODO: activate manual allocator
+  # return esc(:(@mtensor allocator = TensorOperations.ManualAllocator() $ex))
+end
+
+"""
+    replace_ref_begin_end!(ex::Expr)
+
+  Replace `begin` and `end` in reference expression `ex` with `firstindex` and `lastindex`.
+
+  This is needed for macros that generate code with `begin` and `end` in references,
+  because those macros are expanded before the actual indices are known.
+"""
+function replace_ref_begin_end!(ex::Expr)
+  Meta.isexpr(ex, :ref) || return ex
+  arr = ex.args[1]
+  for (dim, arg) in enumerate(@view ex.args[2:end])
+    ex.args[dim + 1] = _replace_begin_end(arg, arr, dim)
+  end
+  return ex
+end
+
+function _replace_begin_end(arg, arr, dim)
+  if arg === :begin
+    return :(firstindex($arr, $dim))
+  elseif arg === :end
+    return :(lastindex($arr, $dim))
+  elseif arg isa Expr
+    return Expr(arg.head, (_replace_begin_end(a, arr, dim) for a in arg.args)...)
+  else
+    return arg
+  end
+end
+
+"""
+    @mview(ex)
+
+  StridedView based version of `@view`.
+"""
+macro mview(ex)
+  # NOTE it's largely based on the @view macro from Base.
+  Meta.isexpr(ex, :ref) || throw(ArgumentError(
+      "Invalid use of @mview macro: argument must be a reference expression A[...]."))
+  ex = replace_ref_begin_end!(ex)
+  # NOTE We embed `view` as a function object itself directly into the AST.
+  #      By doing this, we prevent the creation of function definitions like
+  #      `view(A, idx) = xxx` in cases such as `@view(A[idx]) = xxx.`
+  if Meta.isexpr(ex, :ref)
+      ex = Expr(:call, mview, ex.args...)
+  elseif Meta.isexpr(ex, :let) && (arg2 = ex.args[2]; Meta.isexpr(arg2, :ref))
+      # ex replaced by let ...; foo[...]; end
+      ex.args[2] = Expr(:call, mview, arg2.args...)
+  else
+      error("invalid expression")
+  end
+  return esc(ex)
+end
+
+"""
+    mview(arr, args...)
+
+  `StridedView` based version of `view`.
+
+  The data array is enforced to be a vector, such that the view is always a `StridedView{..., Vector{...},...}`.
+"""
+function mview(arr, args...)
+  return sview(reshape(view(vec(arr),:), size(arr)), args...)
+end
+
+"""
+    mview(arr::StridedView, args...)
+
+  StridedView based version of `view`, for `StridedView` input.
+
+  Simply calls `StridedViews.sview`.
+"""
+function mview(arr::StridedView, args...)
+  return sview(arr, args...)
+end
+
+end #module
\ No newline at end of file
diff --git a/src/tools/myio.jl b/src/tools/myio.jl
index 0c9f9caa..7d9488fd 100644
--- a/src/tools/myio.jl
+++ b/src/tools/myio.jl
@@ -300,7 +300,9 @@ function miommap(fname::String, ::Val{N}, T::Type=Float64) where {N}
   end
   ndim = read(io, Int)
   dims = Int[]
-  @assert N == ndim "Inconsistency in reading dimensions of data! Expected $N, got $ndim."
+  if ndim != N
+    error("Inconsistency in reading dimensions of data! Expected $N, got $ndim.")
+  end
   for idim in 1:ndim
     append!(dims, read(io, Int))
   end
diff --git a/src/tools/outputs.jl b/src/tools/outputs.jl
index 05bf60a4..33810a72 100644
--- a/src/tools/outputs.jl
+++ b/src/tools/outputs.jl
@@ -9,7 +9,7 @@ module Outputs
 using Printf
 export output_time, output_memory, flush_output
 export output_iteration
-export output_E_var, output_E_method, output_norms
+export output_E_var, output_E_method, output_norms, output_state
 
 """
     output_time(Δtime, info::AbstractString)
@@ -66,6 +66,25 @@ function output_iteration(it, var, Δt, floats...)
   flush(stdout)
 end
 
+"""
+    output_state(state, var, floats...; converged=false)
+
+  Output state number `state`, variance `var`, and additional floats.
+"""
+function output_state(state, var, floats...; converged=false)
+  @printf "    %3i " state
+  for f in floats
+    @printf "%12.8f " f
+  end
+  @printf "%10.2e " var
+  if converged
+    println("Converged")
+  else
+    println()
+  end
+  flush(stdout)
+end
+
 """
     output_E_var(En, var, Δt)
 
diff --git a/src/tools/pairdict.jl b/src/tools/pairdict.jl
new file mode 100644
index 00000000..c71b7deb
--- /dev/null
+++ b/src/tools/pairdict.jl
@@ -0,0 +1,26 @@
+"""
+    PairDict
+
+A very lightweight immutable Dict that is just a Tuple of two values, i.e., 
+it can hold only one key-value pair.
+
+Useful for merging results into a Dict without creating intermediate Dicts.
+"""
+struct PairDict{K, V} <: AbstractDict{K, V}
+    key::K
+    value::V
+end
+
+Base.size(dict::PairDict) = 1
+Base.length(dict::PairDict) = 1
+Base.keys(dict::PairDict) = (dict.key,)
+Base.values(dict::PairDict) = (dict.value,)
+Base.iterate(dict::PairDict, state=1) = state > 1 ? nothing : ((dict.key, dict.value), state + 1)
+Base.getindex(dict::PairDict{K, V}, key::K) where {K, V} = dict.key == key ? dict.value : throw(KeyError(key))
+
+function Base.haskey(dict::PairDict{K, V}, key::K) where {K, V}
+  return dict.key == key
+end
+function Base.pairs(dict::PairDict)
+  return ((dict.key, dict.value),)
+end
\ No newline at end of file
diff --git a/src/tools/qmtensors.jl b/src/tools/qmtensors.jl
index b85f4f4e..7c91ecee 100644
--- a/src/tools/qmtensors.jl
+++ b/src/tools/qmtensors.jl
@@ -6,8 +6,15 @@ This module provides definitions for useful quantum-mechanical tensors.
 module QMTensors
 # from spinmatrix
 export SpinMatrix, FSpinMatrix, CSpinMatrix, is_restricted, unrestrict!, restrict!
+export SpinVector
 # uppertriangular functions from utensors
-export lentri_from_norb, norb_from_lentri, uppertriangular_index, uppertriangular_range, strict_uppertriangular_range
+export lentri_from_norb, norb_from_lentri
+export strict_lentri_from_norb, norb_from_strict_lentri
+export uppertriangular_index, uppertriangular_range, strict_uppertriangular_range
+export uppertriangular_cut, strict_uppertriangular_cut
+export uppertriangular_cut3, strict_uppertriangular_cut3
+export swapped_uppertriangular_cut, swapped_strict_uppertriangular_cut
+export detri_doubles, detri_samespin_doubles
 
 include("spinmatrix.jl")
 include("utensors.jl")
diff --git a/src/tools/spinmatrix.jl b/src/tools/spinmatrix.jl
index 7a0c8556..19cd7bc8 100644
--- a/src/tools/spinmatrix.jl
+++ b/src/tools/spinmatrix.jl
@@ -163,4 +163,23 @@ Restrict the molecular orbitals (β = α).
 function restrict!(mat::SpinMatrix)
   mat.β = mat.α
   return mat
-end
\ No newline at end of file
+end
+
+"""
+    SpinVector
+
+A simple container for spin-dependent vectors (α and β).
+Fields α and β store the alpha and beta spin components respectively.
+
+# Constructors
+- `SpinVector(v, w)`: Create with separate α and β vectors
+- `SpinVector(v)`: Create restricted vector (β === α)
+"""
+struct SpinVector{T<:Number}
+  α::Vector{T}
+  β::Vector{T}
+  SpinVector{T}(v::Vector{T}, w::Vector{T}) where {T<:Number} = new{T}(v, w)
+  SpinVector{T}(v::Vector{T}) where {T<:Number} = new{T}(v, v)
+end
+SpinVector(v::Vector{T}, w::Vector{T}) where {T<:Number} = SpinVector{T}(v, w)
+SpinVector(v::Vector{T}) where {T<:Number} = SpinVector{T}(v, v)
\ No newline at end of file
diff --git a/src/tools/tensortools.jl b/src/tools/tensortools.jl
index de5aa862..082060c2 100644
--- a/src/tools/tensortools.jl
+++ b/src/tools/tensortools.jl
@@ -3,12 +3,10 @@
 """
 module TensorTools
 using LinearAlgebra
-using TensorOperations
-# using ElemCoTensorOperations
-using StridedViews
 using ..ElemCo.ECInfos
 using ..ElemCo.FciDumps
 using ..ElemCo.MIO
+using ..ElemCo.MTensorOperations
 
 export save!, load, load_all, load!, mmap, newmmap, closemmap, flushmmap
 export load1idx, load2idx, load3idx, load4idx, load5idx, load6idx
@@ -16,96 +14,31 @@ export load1idx_all, load2idx_all, load3idx_all, load4idx_all, load5idx_all, loa
 export mmap1idx, mmap2idx, mmap3idx, mmap4idx, mmap5idx, mmap6idx
 export ints1, ints2, detri_int2
 export ints2!, detri_int2!
-export sqrtinvchol, invchol, rotate_eigenvectors_to_real, svd_thr
-export get_spaceblocks
+export sqrtinvchol, invchol, rotate_eigenvectors_to_real, balance_norms!, svd_thr
 export print_nonzeros
+# reexport MTensorOperations
 export @mtensor, @mtensoropt
-export @tensor, @tensoropt # reexport @tensor, @tensoropt
+export @tensor, @tensoropt 
 export @mview, mview
 
-save_tensorcalls() = false
-
-if save_tensorcalls()
-  include("tensoranalyzer.jl")
-  write_header4tensorcalls()
-end
-
 """
-    mtensor(ex)
-
-Macro for tensor operations with manual allocator.
-"""
-macro mtensor(ex)
-  if save_tensorcalls()
-    print_tensor4tensorcalls(Symbol("@tensor"), ex)
-  end
-  return esc(:(@tensor $ex))
-  # TODO: activate manual allocator
-  # return esc(:(@mtensor allocator = TensorOperations.ManualAllocator() $ex))
-end
-
-macro mtensoropt(args::Vararg{Expr})
-  if save_tensorcalls()
-    print_tensor4tensorcalls(Symbol("@tensoropt"), args...)
-  end
-  return esc(:(@tensoropt $(args...)))
-  # TODO: activate manual allocator
-  # return esc(:(@mtensor allocator = TensorOperations.ManualAllocator() $ex))
-end
-
-"""
-    @mview(ex)
-
-  StridedView based version of `@view`.
-"""
-macro mview(ex)
-  # NOTE it's largely based on the @view macro from Base.
-  Meta.isexpr(ex, :ref) || throw(ArgumentError(
-      "Invalid use of @mview macro: argument must be a reference expression A[...]."))
-  ex = Base.replace_ref_begin_end!(ex)
-  # NOTE We embed `view` as a function object itself directly into the AST.
-  #      By doing this, we prevent the creation of function definitions like
-  #      `view(A, idx) = xxx` in cases such as `@view(A[idx]) = xxx.`
-  if Meta.isexpr(ex, :ref)
-      ex = Expr(:call, mview, ex.args...)
-  elseif Meta.isexpr(ex, :let) && (arg2 = ex.args[2]; Meta.isexpr(arg2, :ref))
-      # ex replaced by let ...; foo[...]; end
-      ex.args[2] = Expr(:call, mview, arg2.args...)
-  else
-      error("invalid expression")
-  end
-  return esc(ex)
-end
-
-"""
-    mview(arr, args...)
-
-  `StridedView` based version of `view`.
-
-  The data array is enforced to be a vector, such that the view is always a `StridedView{..., Vector{...},...}`.
-"""
-function mview(arr, args...)
-  return sview(reshape(view(vec(arr),:), size(arr)), args...)
-end
-
-"""
-    mview(arr::StridedView, args...)
-
-  StridedView based version of `view`, for `StridedView` input.
+    save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
 
-  Simply calls `StridedViews.sview`.
+  Save array or tuple of arrays `a` to file `fname` in EC.scr directory.
+  Add file to `EC.files` with `description`.
 """
-function mview(arr::StridedView, args...)
-  return sview(arr, args...)
+function save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+  miosave(fullfilename(EC, fname), a...)
+  add_file!(EC, fname, description; overwrite)
 end
 
 """
-    save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+    save!(EC::ECInfo, fname::String, a::Tuple; description="tmp", overwrite=true)
 
-  Save array or tuple of arrays `a` to file `fname` in EC.scr directory.
+  Save tuple of arrays `a` to file `fname` in EC.scr directory.
   Add file to `EC.files` with `description`.
 """
-function save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+function save!(EC::ECInfo, fname::String, a::Tuple; description="tmp", overwrite=true)
   miosave(fullfilename(EC, fname), a...)
   add_file!(EC, fname, description; overwrite)
 end
@@ -284,58 +217,79 @@ function spincase_from_4spaces(spaces::String)
 end
 
 """ 
-    ints2(EC::ECInfo, spaces::String, spincase = nothing)
+    ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, sp1, sp2, sp3, sp4, spincase)
+
+  Return subset of 2e⁻ integrals according to spaces `sp1`, `sp2`, `sp3`, `sp4`.
+
+  The `sp1`, `sp2`, `sp3`, `sp4` are arrays or ranges of indices.
+  The `spincase`∈{`:α`,`:β`,`:αβ`} has to be explicitly given. 
+  If the last two indices are stored as triangular - make them full.
+  The result is stored in `out`.
+"""
+function ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, sp1, sp2, sp3, sp4, spincase)
+  if EC.fd.uhf && spincase == :αβ
+    @assert size(out) == (length(sp1),length(sp2),length(sp3),length(sp4))
+    out .= @view integ2_os(EC.fd)[sp1,sp2,sp3,sp4]
+    return out
+  end
+  allint = integ2_ss(EC.fd, spincase)
+  @assert ndims(allint) == 3
+  norb = length(EC.space[':'])
+  # last two indices as a triangular index, desymmetrize
+  return detri_int2!(out, allint, norb, sp1, sp2, sp3, sp4)
+end
+
+""" 
+    ints2(EC::ECInfo, sp1, sp2, sp3, sp4, spincase)
+
+  Return subset of 2e⁻ integrals according to spaces `sp1`, `sp2`, `sp3`, `sp4`.
+
+  The `sp1`, `sp2`, `sp3`, `sp4` are arrays or ranges of indices.
+  The `spincase`∈{`:α`,`:β`,`:αβ`} has to be explicitly given.
+  If the last two indices are stored as triangular - make them full.
+"""
+function ints2(EC::ECInfo, sp1, sp2, sp3, sp4, spincase)
+  out = Array{Float64,4}(undef,length(sp1),length(sp2),length(sp3),length(sp4))
+  return ints2!(out, EC, sp1, sp2, sp3, sp4, spincase)  
+end
+
+""" 
+    ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, spaces::String, spincase = nothing)
 
   Return subset of 2e⁻ integrals according to spaces. 
   
-  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
+  The `spincase`∈{`:α`,`:β`,`:αβ`} can explicitly be given, or will be deduced 
   from upper/lower case of spaces specification.
   If the last two indices are stored as triangular - make them full.
+  The result is stored in `out`.
 """
-function ints2(EC::ECInfo, spaces::String, spincase = nothing)
+function ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, spaces::String, spincase = nothing)
   if isnothing(spincase)
     sc = spincase_from_4spaces(spaces)
   else 
     sc::Symbol = spincase
   end
   SP = EC.space
-  if EC.fd.uhf && sc == :αβ 
-    return integ2_os(EC.fd)[SP[spaces[1]],SP[spaces[2]],SP[spaces[3]],SP[spaces[4]]]
-  end
-  allint = integ2_ss(EC.fd, sc)
-  @assert ndims(allint) == 3
-  norb = length(EC.space[':'])
-  # last two indices as a triangular index, desymmetrize
-  return detri_int2(allint, norb, SP[spaces[1]], SP[spaces[2]], SP[spaces[3]], SP[spaces[4]])
+  return ints2!(out, EC, SP[spaces[1]], SP[spaces[2]], SP[spaces[3]], SP[spaces[4]], sc)
 end
 
 """ 
-    ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, spaces::String, spincase = nothing)
+    ints2(EC::ECInfo, spaces::String, spincase = nothing)
 
   Return subset of 2e⁻ integrals according to spaces. 
   
-  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
+  The `spincase`∈{`:α`,`:β`,`:αβ`} can explicitly be given, or will be deduced 
   from upper/lower case of spaces specification.
   If the last two indices are stored as triangular - make them full.
-  The result is stored in `out`.
 """
-function ints2!(out::AbstractArray{Float64,4}, EC::ECInfo, spaces::String, spincase = nothing)
+function ints2(EC::ECInfo, spaces::String, spincase = nothing)
   if isnothing(spincase)
     sc = spincase_from_4spaces(spaces)
   else 
     sc::Symbol = spincase
   end
   SP = EC.space
-  if EC.fd.uhf && sc == :αβ
-    @assert size(out) == (length(SP[spaces[1]]),length(SP[spaces[2]]),length(SP[spaces[3]]),length(SP[spaces[4]]))
-    out .= @view integ2_os(EC.fd)[SP[spaces[1]],SP[spaces[2]],SP[spaces[3]],SP[spaces[4]]]
-    return out
-  end
-  allint = integ2_ss(EC.fd, sc)
-  @assert ndims(allint) == 3
-  norb = length(EC.space[':'])
-  # last two indices as a triangular index, desymmetrize
-  return detri_int2!(out, allint, norb, SP[spaces[1]], SP[spaces[2]], SP[spaces[3]], SP[spaces[4]])
+  return ints2(EC, SP[spaces[1]], SP[spaces[2]], SP[spaces[3]], SP[spaces[4]], sc)
 end
 
 """ 
@@ -442,9 +396,9 @@ function rotate_eigenvectors_to_real(evecs::AbstractMatrix, evals::AbstractVecto
     end
     inext = idx[iicc]
     idx[iicc] = -inext
-    evecs_real[:,inext] = imag.(evecs[:,inext])
-    normalize!(evecs_real[:,i])
-    normalize!(evecs_real[:,inext])
+    evecs_real[:,inext] = imag.(@view(evecs[:,inext]))
+    normalize!(@view(evecs_real[:,i]))
+    normalize!(@view(evecs_real[:,inext]))
     evals_real[inext] = real(evals[inext])
     npairs += 1
   end
@@ -458,60 +412,24 @@ function rotate_eigenvectors_to_real(evecs::Matrix{Float64}, evals::Vector{Float
 end
 
 """ 
-    get_spaceblocks(space, maxblocksize=128, strict=false)
+    balance_norms!(evecs::AbstractMatrix, leftvecs=nothing)
 
-  Generate ranges for block indices for space (for loop over blocks).
+  Balance the norms of left and right eigenvectors.
 
-  `space` is a range or an array of indices. 
-  Even if `space` is non-contiguous, the blocks will be contiguous. 
-  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block and non-contiguous index-ranges).
-  Otherwise the actual block size will be as close as possible to `blocksize` such that
-  the resulting blocks are of similar size.
+  Make each pair of left and right eigenvectors have the same norm.
 """
-function get_spaceblocks(space, maxblocksize=128, strict=false)
-  if length(space) == 0
-    return UnitRange{Int}[]
+function balance_norms!(evecs::AbstractMatrix, leftvecs=nothing)
+  if isnothing(leftvecs)
+    leftvecs = (inv(evecs))'
   end
-  if last(space) - first(space) + 1 == length(space)
-    # contiguous
-    cblks = UnitRange{Int}[ first(space):last(space) ]
-  else
-    # create an array of contiguous ranges
-    cblks = UnitRange{Int}[]
-    begr = first(space)
-    endr = begr - 1
-    for idx in space
-      if idx == endr + 1
-        endr = idx
-      else
-        push!(cblks, begr:endr)
-        endr = begr = idx
-      end 
-    end
-    push!(cblks, begr:endr)
-  end  
-
-  allblks = UnitRange{Int}[]
-  for range in cblks
-    nblks::Int = length(range) ÷ maxblocksize
-    if nblks*maxblocksize < length(range)
-      nblks += 1
-    end
-    if strict 
-      blks = UnitRange{Int}[ (i-1)*maxblocksize+first(range) : ((i == nblks) ? last(range) : i*maxblocksize+first(range)-1) for i in 1:nblks ]
-    else
-      blocksize = length(range) ÷ nblks
-      n_largeblks = mod(length(range), nblks)
-      blks = UnitRange{Int}[ (i-1)*(blocksize+1)+first(range) : i*(blocksize+1)+first(range)-1 for i in 1:n_largeblks ]
-      start = n_largeblks*(blocksize+1)+first(range)
-      for i = n_largeblks+1:nblks
-        push!(blks, start:start+blocksize-1)
-        start += blocksize
-      end
-    end
-    append!(allblks, blks)
+  for i in axes(evecs,2)
+    nrm = norm(evecs[:,i])
+    nrm_left = norm(leftvecs[:,i])
+    scale = sqrt(nrm_left / nrm)
+    evecs[:,i] .*= scale
+    leftvecs[:,i] ./= scale
   end
-  return allblks
+  return evecs, leftvecs
 end
 
 """ 
diff --git a/src/tools/utensors.jl b/src/tools/utensors.jl
index 10240f18..11149474 100644
--- a/src/tools/utensors.jl
+++ b/src/tools/utensors.jl
@@ -33,6 +33,37 @@ function norb_from_lentri(triN, N)
   return n
 end
 
+"""
+    strict_lentri_from_norb(n)
+
+  Return the length of the strict upper triangular part of a tensor of dimension n×n.
+"""
+strict_lentri_from_norb(n) = n*(n-1)÷2
+
+"""
+    strict_lentri_from_norb(n, N)
+
+  Return the length of the strict upper triangular part of a tensor of dimension n^N.
+"""
+strict_lentri_from_norb(n, N) = prod(n-N+1:n)÷factorial(N)
+
+"""
+    norb_from_strict_lentri(tri2)
+
+  Return the number of orbitals from the length of strict triangular index `tri2` (for dimension n×n).
+"""
+norb_from_strict_lentri(tri2) = Int(sqrt(8*tri2+1)+1)÷2
+
+"""
+    norb_from_strict_lentri(triN, N)
+
+  Return the number of orbitals from the length of strict triangular index of size `triN`.
+"""
+function norb_from_strict_lentri(triN, N)
+  n = trunc(Int, (triN * factorial(N))^(1/N)) + (N+1)÷2
+  @assert strict_lentri_from_norb(n, N) == triN "The dimension $triN is not strict triangular of $n^$N."
+  return n
+end
 
 """
     uppertriangular_index(i1, i2)
@@ -110,4 +141,89 @@ function strict_uppertriangular_range(inds::Vararg{Int, N}) where N
   start = uppertriangular_index(1, inds...)
   stop = start + inds[1] - 2
   return start:stop
-end
\ No newline at end of file
+end
+
+"""
+    uppertriangular_cut(norb)
+
+  Return all indices for original dimension `norb×norb` corresponding to the upper triangular part.
+"""
+uppertriangular_cut(norb) = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+
+"""
+    swapped_uppertriangular_cut(norb)
+
+  Return all indices for original dimension `norb×norb` corresponding to the upper triangular part,
+  but with the two indices swapped, i.e., (j,i) instead of (i,j).
+"""
+swapped_uppertriangular_cut(norb) = [CartesianIndex(j,i) for j in 1:norb for i in 1:j]
+
+"""
+    uppertriangular_cut3(norb)
+
+  Return all indices for original dimension `norb×norb×norb` corresponding to the upper triangular part.
+"""
+uppertriangular_cut3(norb) = [CartesianIndex(i,j,k) for k in 1:norb for j in 1:k for i in 1:j]
+
+"""
+    strict_uppertriangular_cut(norb)
+
+  Return all indices for original dimension `norb×norb` corresponding to the strict upper triangular part.
+"""
+strict_uppertriangular_cut(norb) = [CartesianIndex(i,j) for j in 2:norb for i in 1:j-1]
+
+"""
+    swapped_strict_uppertriangular_cut(norb)
+
+  Return all indices for original dimension `norb×norb` corresponding to the strict upper triangular part,
+  but with the two indices swapped, i.e., (j,i) instead of (i,j).
+"""
+swapped_strict_uppertriangular_cut(norb) = [CartesianIndex(j,i) for j in 2:norb for i in 1:j-1]
+
+"""
+    strict_uppertriangular_cut3(norb)
+
+  Return all indices for original dimension `norb×norb×norb` corresponding to the strict upper triangular part.
+"""
+strict_uppertriangular_cut3(norb) = [CartesianIndex(i,j,k) for k in 3:norb for j in 2:k-1 for i in 1:j-1]
+
+"""
+    detri_doubles(T2)
+
+  Convert a doubles amplitude tensor T2 in the form (a,b,ij) to the full form (a,b,i,j).
+  Here, `ij` is the upper triangular index for occupied orbitals `i <= j`.
+"""
+function detri_doubles(T2)
+  a,b,ij = size(T2)
+  nocc = norb_from_lentri(ij)
+  T2full = Array{eltype(T2)}(undef, a, b, nocc, nocc)
+  tripp = uppertriangular_cut(nocc)
+  T2full[:,:,tripp] = T2
+  swtripp = swapped_uppertriangular_cut(nocc)
+  permutedims!(@view(T2full[:,:,swtripp]), T2, (2, 1, 3))
+  return T2full
+end
+
+"""
+    detri_samespin_doubles(T2)
+
+  Convert a doubles amplitude tensor T2 in the form (ab,ij) to the full form (a,b,i,j)
+  using the permutational symmetry ``T^{ij}_{ab} = T^{ji}_{ba} = -T^{ij}_{ba} = -T^{ji}_{ab}``.
+
+Here, `ab` and `ij` are the strict upper triangular indices for virtual and occupied orbitals `a < b`, `i < j`.
+"""
+function detri_samespin_doubles(T2)
+  ab,ij = size(T2)
+  nvir = norb_from_strict_lentri(ab)
+  nocc = norb_from_strict_lentri(ij)
+  T2full = zeros(nvir, nvir, nocc, nocc)
+  trioo = strict_uppertriangular_cut(nocc)
+  trivv = strict_uppertriangular_cut(nvir)
+  swtrioo = swapped_strict_uppertriangular_cut(nocc)
+  swtrivv = swapped_strict_uppertriangular_cut(nvir)
+  T2full[trivv,trioo] = T2
+  T2full[swtrivv,trioo] = -T2
+  T2full[trivv,swtrioo] = -T2
+  T2full[swtrivv,swtrioo] = T2
+  return T2full
+end
diff --git a/src/tools/utils.jl b/src/tools/utils.jl
index 11a78ebf..1f70f3bd 100644
--- a/src/tools/utils.jl
+++ b/src/tools/utils.jl
@@ -5,15 +5,18 @@ using XML
 using Printf
 using ..ElemCo.AbstractEC
 using ..ElemCo.DescDict
+using ..ElemCo.VecDicts
 using ..ElemCo.Outputs
+using ..ElemCo.VersionInfo
 
 export NOTHING1idx, NOTHING2idx, NOTHING3idx, NOTHING4idx, NOTHING5idx, NOTHING6idx
-export warn
+export warnerror
 export mainname, print_time, print_memory, free_memory
 export draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
-export subspace_in_space, argmaxN
+export subspace_in_space, get_spaceblocks, argmaxN
 export @istoplevel
-export substr
+export @assert_devel
+export substr, setdiff4dict!, modifyvalueswith!
 export allocfree_permutedims!
 export reshape_buf
 export amdmkl
@@ -21,8 +24,31 @@ export xpath
 # from DescDict
 export ODDict, getdescription, setdescription!, descriptions
 export OutDict, last_energy
+# from bufvec
+export BufVec, capacity, is_full
+# from pairdict
+export PairDict
+# from VecDicts
+export VecDict, getvalue, setvalue!, values, resize!, push!
+export setat!, getat, setkeyat!, getkeyat, setvalueat!, getvalueat
+# from input_utils
+export clean_exprstring, is_options_block, parse_options_block, separate_kwargs
+export @var2string
+
+export @pib # alias for Base.@propagate_inbounds
+
+include("input_utils.jl")
+
+"""
+    @pib
+
+Alias for Base.@propagate_inbounds
+"""
+var"@pib" = Base.var"@propagate_inbounds"
 
 include("xmltools.jl")
+include("bufvec.jl")
+include("pairdict.jl")
 
 """
     mainname(file::String)
@@ -55,8 +81,12 @@ end
   Print time with message `info` if verbosity `verb` is smaller than `PrintOptions.time`.
 """
 function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
+  return print_time(EC.options.print.time, t1, info, verb)
+end
+
+function print_time(print_time_verbosity::Int, t1, info::AbstractString, verb::Int)
   t2 = time_ns()
-  if verb < EC.options.print.time
+  if verb < print_time_verbosity
     output_time(t2 - t1, info)
   end
   return t2
@@ -86,17 +116,17 @@ function print_memory(EC::AbstractECInfo, mem1, info::AbstractString, verb::Int)
 end
 
 """
-    warn(msg::AbstractString, err=false)
+    warnerror(msg::AbstractString, err=false)
 
   Print a warning message. If `err` is `true`, the message is printed as an error message.
 
   The message is printed with a scull emoji.
   # Example
 ```julia
-julia> warn("This is a warning message.")
+julia> warnerror("This is a warning message.")
 ```
 """
-function warn(msg::AbstractString, err=false)
+function warnerror(msg::AbstractString, err=false)
   if err
     error(msg)
   end
@@ -239,6 +269,62 @@ function subspace_in_space(subspace::UnitRange{Int}, space::UnitRange{Int})
   return start:stop
 end
 
+""" 
+    get_spaceblocks(space, maxblocksize=128, strict=false)
+
+  Generate ranges for block indices for space (for loop over blocks).
+
+  `space` is a range or an array of indices. 
+  Even if `space` is non-contiguous, the blocks will be contiguous. 
+  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block and non-contiguous index-ranges).
+  Otherwise the actual block size will be as close as possible to `blocksize` such that
+  the resulting blocks are of similar size.
+"""
+function get_spaceblocks(space, maxblocksize=128, strict=false)
+  if length(space) == 0
+    return UnitRange{Int}[]
+  end
+  if last(space) - first(space) + 1 == length(space)
+    # contiguous
+    cblks = UnitRange{Int}[ first(space):last(space) ]
+  else
+    # create an array of contiguous ranges
+    cblks = UnitRange{Int}[]
+    begr = first(space)
+    endr = begr - 1
+    for idx in space
+      if idx == endr + 1
+        endr = idx
+      else
+        push!(cblks, begr:endr)
+        endr = begr = idx
+      end 
+    end
+    push!(cblks, begr:endr)
+  end  
+
+  allblks = UnitRange{Int}[]
+  for range in cblks
+    nblks::Int = length(range) ÷ maxblocksize
+    if nblks*maxblocksize < length(range)
+      nblks += 1
+    end
+    if strict 
+      blks = UnitRange{Int}[ (i-1)*maxblocksize+first(range) : ((i == nblks) ? last(range) : i*maxblocksize+first(range)-1) for i in 1:nblks ]
+    else
+      blocksize = length(range) ÷ nblks
+      n_largeblks = mod(length(range), nblks)
+      blks = UnitRange{Int}[ (i-1)*(blocksize+1)+first(range) : i*(blocksize+1)+first(range)-1 for i in 1:n_largeblks ]
+      start = n_largeblks*(blocksize+1)+first(range)
+      for i = n_largeblks+1:nblks
+        push!(blks, start:start+blocksize-1)
+        start += blocksize
+      end
+    end
+    append!(allblks, blks)
+  end
+  return allblks
+end
 
 """
     substr(string::AbstractString, start::Int, len::Int=-1)
@@ -276,6 +362,38 @@ function substr(string::AbstractString, range::UnitRange{Int})
   return substr(string, range.start, range.stop-range.start+1)
 end
 
+"""
+    setdiff4dict!(dict::AbstractDict, keys)
+
+  Delete all `keys` from `dict`.
+
+  The same behavior as `setdiff!` for sets.
+"""
+@pib function setdiff4dict!(dict::AbstractDict, keys)
+  for key in keys
+    delete!(dict, key)
+  end
+end
+
+"""
+    modifyvalueswith!(combine, dict::AbstractDict, other::AbstractDict)
+
+  Modify the values in `dict` using the values from `other` and the function `combine`.
+
+  For each key in `other`, if the key exists in `dict`, the value in `dict` is updated
+  to `combine(v1, v2)`, where `v1` is the value in `dict` and `v2` is the value in `other`.
+
+  Similar to `mergewith!`, but only merges existing keys in `dict`.
+"""
+@pib function modifyvalueswith!(combine, dict::AbstractDict, other::AbstractDict)
+  for (key, val) in other
+    v1 = get(dict, key, nothing)
+    if !isnothing(v1)
+      @inbounds dict[key] = combine(v1, val)
+    end
+  end
+end
+
 """
     argmaxN(vals, N; by::Function=identity)
 
@@ -324,20 +442,26 @@ function argmaxN(vals, N; by::Function=identity)
 end
 
 """
-    reshape_buf(buf::AbstractVector, dims...)
+    reshape_buf(buf::AbstractVector, dims...; offset=0)
 
-  Reshape a buffer `buf` of type `AbstractVector` to the given dimensions `dims...`.
+  Reshape a buffer `buf` of type `AbstractVector` to the given dimensions `dims...`, 
+  starting from `offset`.
   The buffer is expected to be large enough to fit the reshaped data.
 
   # Example
 ```julia
 julia> buf = zeros(1000)
 julia> reshaped_buf = reshape_buf(buf, 10, 10)
+```
 """
-Base.@propagate_inbounds function reshape_buf(buf::AbstractVector, dims...)
-  len = prod(dims)
-  @boundscheck(@assert length(buf) >= len "Buffer is too small to reshape to $(dims).")
-  return reshape(@view(buf[1:len]), dims...)
+@pib function reshape_buf(buf::AbstractVector, dims...; offset=0)
+  len = prod(dims) + offset
+  @boundscheck begin
+    if length(buf) < len 
+      error("Buffer is too small to reshape to $dims.")
+    end
+  end
+  return reshape(@view(buf[1+offset:len]), dims...)
 end
 
 
@@ -354,6 +478,7 @@ end
 julia> src = rand(3, 4)
 julia> dest = zeros(10, 10)
 julia> allocfree_permutedims!(@view(dest[1:4,2:4]), src, (2, 1))
+```
 """
 function allocfree_permutedims!(dest::AbstractArray{T1,2}, src::AbstractArray{T2,2}, perm::NTuple{2,Int}) where {T1,T2}
   @inbounds for I in CartesianIndices(src)
@@ -385,6 +510,25 @@ macro istoplevel()
   end
 end
 
+"""
+    @assert_devel(cond, text=nothing)
+
+  Assert `cond` only in development mode.
+
+  If `text` is given, it is used as the assertion message.
+  Development mode is determined by `VersionInfo.devel()`.
+
+  Copied from `ToggleableAsserts.jl`.
+"""
+macro assert_devel(cond, text=nothing)
+  if isnothing(text)
+    assert_stmt = esc(:(@assert $cond))
+  else
+    assert_stmt = esc(:(@assert $cond $text))
+  end
+  :(VersionInfo.devel() ? $assert_stmt  : nothing)
+end
+
 """
     amdmkl(reset::Bool=false)
 
diff --git a/src/tools/vecdict.jl b/src/tools/vecdict.jl
new file mode 100644
index 00000000..e7591a84
--- /dev/null
+++ b/src/tools/vecdict.jl
@@ -0,0 +1,275 @@
+"""
+    VecDicts
+
+A module for a vector-based dictionary.
+
+The module provides the `VecDict` type, which is a vector-based dictionary that stores
+keys and values in vectors.
+
+It supports standard dictionary operations such as indexing, setting values,
+checking for keys, deleting keys, and iterating over key-value pairs.
+
+The `VecDict` type is designed for efficiency of adding new values, but is much slower
+for lookups compared to standard dictionaries, as it requires a linear search through the keys.
+It is useful in scenarios where the order and speed of insertion matters and lookups are infrequent,
+e.g., when collecting data before final processing or for merging to a standard dictionary.
+
+# Examples
+```julia
+using VecDicts
+dict = VecDict{String, Int}("a" => 1, "b" => 2)
+dict["c"] = 3
+println(dict["a"])  # Output: 1
+println(keys(dict)) # Output: ["a", "b", "c"]
+println(values(dict)) # Output: [1, 2, 3]
+delete!(dict, "b")
+println(length(dict)) # Output: 2
+standard_dict = Dict("a" => 2, "d" => 4)
+mergewith!(+, standard_dict, dict) 
+println(standard_dict) # Output: Dict("c" => 3, "a" => 3, "d" => 4)
+```
+"""
+module VecDicts
+
+export VecDict, getvalue, setvalue!, values
+export getkeyat, setkeyat!, getvalueat, setvalueat!, getat, setat!
+
+"""
+    VecDict{K, V}
+
+A vector-based dictionary that maps keys of type `K` to values of type `V`. 
+The values are stored in a vector, which means that the order of the key-value pairs is preserved.
+"""
+struct VecDict{K, V} <: AbstractDict{K, V}
+  keys::Vector{K}
+  values::Vector{V}
+end
+
+function VecDict{K, V}(pairs::Pair{K, V}...) where {K, V}
+  keys = K[]
+  values = V[]
+  for (key, value) in pairs
+    push!(keys, key)
+    push!(values, value)
+  end
+  return VecDict(keys, values)
+end
+
+function VecDict(keys::AbstractVector{K}, values::AbstractVector{V}) where {K, V}
+  @assert length(keys) == length(values) "Keys and values must have the same length"
+  return VecDict(Vector{K}(keys), Vector{V}(values))
+end
+
+
+
+Base.@propagate_inbounds function Base.getindex(dict::VecDict{K, V}, key::K) where {K, V}
+  index = findlast(isequal(key), dict.keys)
+  if isnothing(index)
+    throw(KeyError(key))
+  end
+  return dict.values[index]
+end
+
+Base.@propagate_inbounds function Base.setindex!(dict::VecDict{K, V}, value::V, key::K) where {K, V}
+  push!(dict.keys, key)
+  push!(dict.values, value)
+end
+
+"""
+    getvalueat(dict::VecDict, index::Int)
+
+Get the value at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function getvalueat(dict::VecDict{K, V}, index::Int) where {K, V}
+  return dict.values[index]
+end
+
+"""
+    setvalueat!(dict::VecDict, index::Int, value)
+
+Set the value at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function setvalueat!(dict::VecDict{K, V}, index::Int, value::V) where {K, V}
+  dict.values[index] = value
+end
+
+"""
+    getkeyat(dict::VecDict, index::Int)
+
+Get the key at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function getkeyat(dict::VecDict{K, V}, index::Int) where {K, V}
+  return dict.keys[index]
+end
+
+"""
+    setkeyat!(dict::VecDict, index::Int, key)
+
+Set the key at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function setkeyat!(dict::VecDict{K, V}, index::Int, key::K) where {K, V}
+  dict.keys[index] = key
+end
+
+"""
+    getat(dict::VecDict, index::Int)::Tuple{K, V}
+
+Get the key-value pair at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function getat(dict::VecDict{K, V}, index::Int) where {K, V}
+  return (dict.keys[index], dict.values[index])
+end
+
+"""
+    setat!(dict::VecDict, index::Int, key, value)
+
+Set the key-value pair at the specified index in the `VecDict`.
+"""
+Base.@propagate_inbounds function setat!(dict::VecDict{K, V}, index::Int, key::K, value::V) where {K, V}
+  dict.keys[index] = key
+  dict.values[index] = value
+end
+
+@inline function Base.keys(dict::VecDict)
+  return dict.keys
+end
+
+@inline function Base.values(dict::VecDict)
+  return dict.values
+end
+
+function Base.getkey(dict::VecDict{K, V}, key::K, default) where {K, V}
+  if key in dict.keys
+    return key
+  else
+    return default
+  end
+end
+
+function Base.haskey(dict::VecDict, key)
+  return key in dict.keys
+end
+
+function Base.pairs(dict::VecDict)
+  return zip(dict.keys, dict.values)
+end
+
+function Base.length(dict::VecDict)
+  return length(dict.keys)
+end
+
+Base.@propagate_inbounds function Base.sizehint!(dict::VecDict, n::Integer)
+  sizehint!(dict.keys, n)
+  sizehint!(dict.values, n)
+end
+
+Base.@propagate_inbounds function Base.resize!(dict::VecDict, n::Integer)
+  resize!(dict.keys, n)
+  resize!(dict.values, n)
+end
+
+Base.@propagate_inbounds function Base.delete!(dict::VecDict{K, V}, key::K) where {K, V}
+  index = findlast(isequal(key), dict.keys)
+  if isnothing(index)
+    throw(KeyError(key))
+  end
+  deleteat!(dict.keys, index)
+  deleteat!(dict.values, index)
+end
+
+Base.@propagate_inbounds function Base.delete!(dict::VecDict{K, V}, keys::K...) where {K, V}
+  for key in keys
+    delete!(dict, key)
+  end
+end
+
+function Base.empty!(dict::VecDict)
+  empty!(dict.keys)
+  empty!(dict.values)
+end
+
+Base.firstindex(dict::VecDict) = firstindex(dict.keys)
+Base.lastindex(dict::VecDict) = lastindex(dict.keys)
+
+function Base.first(dict::VecDict)
+  return (first(dict.keys), first(dict.values))
+end
+
+function Base.last(dict::VecDict)
+  return (last(dict.keys), last(dict.values))
+end
+
+Base.@propagate_inbounds function Base.iterate(dict::VecDict, state=1)
+  if state > lastindex(dict)
+    return nothing
+  end
+  key = dict.keys[state]
+  value = dict.values[state]
+  return ((key, value), state+1)
+end
+
+Base.@propagate_inbounds function Base.iterate(rdict::Iterators.Reverse{VecDict}, state=lastindex(rdict.itr))
+  if state < 1
+    return nothing
+  end
+  dict = rdict.itr
+  key = dict.keys[state]
+  value = dict.values[state]
+  return ((key, value), state-1)
+end
+
+Base.@propagate_inbounds function Base.map!(f, dict::VecDict)
+  for i in firstindex(dict):lastindex(dict)
+    dict.values[i] = f(dict.values[i])
+  end
+  return dict
+end
+
+Base.@propagate_inbounds function Base.map(f, dict1::VecDict{K, V}, dict2::VecDict{K, V}) where {K, V}
+  dict = copy(dict1)
+  for i in firstindex(dict1):lastindex(dict1)
+    @assert dict1.keys[i] == dict2.keys[i] "Keys do not match"
+    dict.values[i] = f(dict1.values[i], dict2.values[i])
+  end
+  return dict
+end
+
+Base.@propagate_inbounds function Base.map(f, dict::VecDict{K, V}) where {K, V}
+  dict1 = copy(dict)
+  map!(f, dict1)
+  return dict1
+end
+
+function Base.copy(dict::VecDict)
+  return VecDict(copy(dict.keys), copy(dict.values))
+end
+
+Base.@propagate_inbounds function Base.push!(dict::VecDict{K, V}, key::K, value::V) where {K, V}
+  push!(dict.keys, key)
+  push!(dict.values, value)
+  return dict
+end
+
+Base.@propagate_inbounds function Base.push!(dict::VecDict{K, V}, pair::Pair{K, V}) where {K, V}
+  push!(dict, pair.first, pair.second)
+end
+
+Base.@propagate_inbounds function Base.push!(dict::VecDict{K, V}, pair::Pair{K, Tuple{V, String}}) where {K, V}
+  push!(dict, pair.first, pair.second...)
+end
+
+Base.@propagate_inbounds function Base.push!(dict::VecDict{K, V}, pairs::Vararg{Pair{K, V},N}) where {K, V, N}
+  for pair in pairs
+    push!(dict, pair.first, pair.second::V)
+  end
+  return dict
+end
+
+Base.@propagate_inbounds function Base.push!(dict::VecDict{K, V}, dict2::VecDict{K, V}) where {K, V}
+  for (key, value) in dict2
+    push!(dict, key, value)
+  end
+  return dict
+end
+
+end #module
\ No newline at end of file
diff --git a/src/version.jl b/src/version.jl
index 1da396e6..aac52ee7 100644
--- a/src/version.jl
+++ b/src/version.jl
@@ -12,7 +12,7 @@ export devel, version, git_hash
 Return true if the version is a development version.
 """
 devel() = false
-const __VERSION__ = "0.14.1" * (devel() ? "+" : "")
+const __VERSION__ = "0.15.0" * (devel() ? "+" : "")
 
 
 """
diff --git a/test/amp_restart.jl b/test/amp_restart.jl
new file mode 100644
index 00000000..f14ccca9
--- /dev/null
+++ b/test/amp_restart.jl
@@ -0,0 +1,258 @@
+using ElemCo
+using Test
+
+# Common geometry and basis for all tests
+geometry = "bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit")
+
+"""
+    test_restart(name, first_calc, second_calc; epsilon=1.e-6, compare_key=nothing)
+
+Test restart functionality by running first_calc, storing results, then running second_calc
+with restart and comparing energies.
+"""
+function test_restart(name, first_calc::Function, second_calc::Function; 
+                      epsilon=1.e-6, compare_key=nothing)
+  tmpdir = mktempdir()
+  store_file = joinpath(tmpdir, "newwf.h5")
+  println("="^60)
+  println("$name: First run")
+  println("="^60)
+  E1, key = first_calc(store_file)
+  
+  if isnothing(compare_key)
+    compare_key = key
+  end
+  
+  @test isfile(store_file)
+  
+  println("="^60)
+  println("$name: Restart run")
+  println("="^60)
+  E2, _ = second_calc(store_file)
+  
+  println("$name energy (first): $E1")
+  println("$name energy (restart): $E2")
+  println("Difference: $(abs(E1 - E2))")
+  
+  @test abs(E1 - E2) < epsilon
+  rm(tmpdir; force=true, recursive=true)
+end
+
+# =============================================================================
+# DF-HF Restart Tests
+# =============================================================================
+
+@testset "DF-HF Restart" begin
+  test_restart("DF-HF",
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf store = store_file
+      energies = @dfhf
+      (energies["HF"], "HF")
+    end,
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf start = store_file
+      @set scf maxit = 3  # Should converge quickly from restart
+      energies = @dfhf
+      (energies["HF"], "HF")
+    end;
+    epsilon=1.e-10
+  )
+end
+
+@testset "DF-UHF Restart (anion)" begin
+  test_restart("DF-UHF",
+    (store_file) -> begin
+      @set wf charge = -1 ms2 = 1
+      @set wf dump = store_file
+      @set wf store = store_file
+      energies = @dfuhf
+      (energies["HF"], "HF")
+    end,
+    (store_file) -> begin
+      @set wf charge = -1 ms2 = 1
+      @set wf dump = store_file
+      @set wf start = store_file
+      @set scf maxit = 3
+      energies = @dfuhf
+      (energies["HF"], "HF")
+    end;
+    epsilon=1.e-10
+  )
+end
+
+# =============================================================================
+# Restricted CC Restart Tests (with DF-HF orbitals)
+# =============================================================================
+
+@testset "DCSD Restart" begin
+  test_restart("DCSD",
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf store = store_file
+      @dfhf
+      energies = @cc dcsd
+      (energies["DCSD"], "DCSD")
+    end,
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf store = store_file
+      @dfhf
+      energies = @cc dcsd begin
+        wf(start=store_file)
+      end
+      (energies["DCSD"], "DCSD")
+    end
+  )
+end
+
+@testset "DCD Restart" begin
+  test_restart("DCD",
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf store = store_file
+      @dfhf
+      energies = @cc dcd
+      (energies["DCD"], "DCD")
+    end,
+    (store_file) -> begin
+      @set wf dump = store_file
+      @set wf start = store_file
+      @set wf store = store_file
+      @dfhf
+      energies = @cc dcd
+      (energies["DCD"], "DCD")
+    end
+  )
+end
+
+# =============================================================================
+# Unrestricted CC Restart Tests
+# =============================================================================
+
+@testset "UDCSD Restart (anion)" begin
+  test_restart("UDCSD",
+    (store_file) -> begin
+      @set wf charge = -1 ms2 = 1
+      @dfuhf
+      energies = @cc udcsd begin
+        wf(store=store_file)
+      end
+      (energies["UDCSD"], "UDCSD")
+    end,
+    (store_file) -> begin
+      @set wf charge = -1 ms2 = 1
+      @dfuhf
+      energies = @cc udcsd begin
+        wf(start=store_file)
+      end
+      (energies["UDCSD"], "UDCSD")
+    end
+  )
+end
+
+@testset "UDCD Restart (anion)" begin
+  test_restart("UDCD",
+    (store_file) -> begin
+      @set wf charge=-1 ms2=1 dump=store_file
+      @dfuhf 
+      energies = @cc udcd begin
+        wf(store=store_file)
+      end
+      (energies["UDCD"], "UDCD")
+    end,
+    (store_file) -> begin
+      @set wf charge=-1 ms2=1 
+      @dfuhf begin
+        wf(start=store_file)
+      end
+      energies = @cc udcd begin
+        wf(start=store_file)
+      end
+      (energies["UDCD"], "UDCD")
+    end
+  )
+end
+
+# =============================================================================
+# FCIDUMP-only Restart Tests (no molecular system, unity rotation stored)
+# =============================================================================
+
+@testset "FCIDUMP-only CCSD Restart" begin
+  geometry = nothing 
+  fcidump = joinpath(@__DIR__, "files", "H2O.FCIDUMP")
+  
+  test_restart("CCSD (FCIDUMP-only)",
+    (store_file) -> begin
+      @set wf store = store_file
+      energies = @cc ccsd
+      (energies["CCSD"], "CCSD")
+    end,
+    (store_file) -> begin
+      @set wf start = store_file
+      @set wf store = store_file
+      energies = @cc ccsd
+      (energies["CCSD"], "CCSD")
+    end
+  )
+end
+
+@testset "FCIDUMP-only DCD Restart" begin
+  geometry = nothing
+  fcidump = joinpath(@__DIR__, "files", "H2O.FCIDUMP")
+  
+  test_restart("DCD (FCIDUMP-only)",
+    (store_file) -> begin
+      energies = @cc dcd begin
+        @set wf store = store_file
+      end
+      (energies["DCD"], "DCD")
+    end,
+    (store_file) -> begin
+      energies = @cc dcd begin
+        @set wf start=store_file store=store_file
+      end
+      (energies["DCD"], "DCD")
+    end
+  )
+end
+
+@testset "FCIDUMP-only UDCD Restart" begin
+  geometry = nothing
+  fcidump = joinpath(@__DIR__, "files", "H2O.FCIDUMP")
+  test_restart("UDCD (FCIDUMP-only)",
+    (store_file) -> begin
+      @set wf charge=-1 store=store_file
+      energies = @cc udcd
+      (energies["UDCD"], "UDCD")
+    end,
+    (store_file) -> begin
+      @set wf charge=-1 start=store_file store=store_file
+      energies = @cc udcd
+      (energies["UDCD"], "UDCD")
+    end
+  )
+end
+
+@testset "FCIDUMP-only UDCSD Restart" begin
+  geometry = nothing
+  fcidump = joinpath(@__DIR__, "files", "H2O.FCIDUMP")
+  test_restart("UDCSD (FCIDUMP-only)",
+    (store_file) -> begin
+      @set wf charge=-1 store=store_file
+      energies = @cc udcsd
+      (energies["UDCSD"], "UDCSD")
+    end,
+    (store_file) -> begin
+      @set wf charge=-1 start=store_file store=store_file
+      energies = @cc udcsd
+      (energies["UDCSD"], "UDCSD")
+    end
+  )
+end
diff --git a/test/basis.jl b/test/basis.jl
index 3f2191e3..c7ce7599 100644
--- a/test/basis.jl
+++ b/test/basis.jl
@@ -5,6 +5,7 @@ epsilon    =  1.e-6
 EHF_test   =      -76.03518063983151
 EMP2_test  =      -76.25688653055902
 EDCSD_test =      -76.27021693741234
+EDFMP2_test  =      -76.25928176243784
 
 
 geometry="
@@ -29,4 +30,9 @@ energies = @cc dcsd
 @test abs(energies["MP2"]-EMP2_test) < epsilon
 @test abs(energies["DCSD"]-EDCSD_test) < epsilon
 
+basis = "vdz+diffuse"
+@dfhf
+energies = @dfmp2
+@test abs(energies["MP2"]-EDFMP2_test) < epsilon
+
 end
diff --git a/test/bufvec.jl b/test/bufvec.jl
new file mode 100644
index 00000000..ae7f2d12
--- /dev/null
+++ b/test/bufvec.jl
@@ -0,0 +1,143 @@
+using Test
+using ElemCo
+using ElemCo.Utils
+
+# Test the new parametrized BufVec
+println("Testing BufVec{T,A} implementation...")
+
+@testset "BufVec Parametrized Construction" begin
+    # Test with Vector
+    data = Vector{Float64}(undef, 10)
+    buf = BufVec(data)
+    @test buf isa BufVec{Float64,Vector{Float64}}
+    @test length(buf) == 0
+    @test capacity(buf) == 10
+    
+    # Test with different element type
+    data_int = Vector{Int}(undef, 5)
+    buf_int = BufVec(data_int)
+    @test buf_int isa BufVec{Int,Vector{Int}}
+    @test eltype(buf_int) == Int
+    
+    # Test with initial length
+    data2 = [1.0, 2.0, 3.0, 0.0, 0.0]
+    buf2 = BufVec(data2, 3)
+    @test length(buf2) == 3
+    @test buf2[1] == 1.0
+    @test buf2[3] == 3.0
+end
+
+@testset "BufVec No Auto-Grow" begin
+    data = Vector{Int}(undef, 3)
+    buf = BufVec(data)
+    
+    # Fill to capacity
+    push!(buf, 1)
+    push!(buf, 2)
+    push!(buf, 3)
+    @test length(buf) == 3
+    @test capacity(buf) == 3
+    @test is_full(buf)
+    
+    # Should error when full
+    @test_throws ArgumentError push!(buf, 4)
+end
+
+@testset "BufVec SIMD Support" begin
+    data = Vector{Float64}(undef, 100)
+    buf = BufVec(data)
+    
+    # Fill with values
+    for i in 1:50
+        push!(buf, Float64(i))
+    end
+    
+    # Test SIMD iteration
+    function sum_with_simd(buf::BufVec{Float64})
+        s = 0.0
+        @inbounds @simd for i in eachindex(buf)
+            s += buf[i]
+        end
+        return s
+    end
+    
+    result = sum_with_simd(buf)
+    expected = sum(1:50)
+    @test result ≈ expected
+end
+
+@testset "BufVec Type Stability" begin
+    data = Vector{Float64}(undef, 10)
+    buf = BufVec(data)
+    
+    @inferred push!(buf, 1.0)
+    @inferred buf[1]
+    @inferred length(buf)
+    @inferred capacity(buf)
+end
+
+@testset "BufVec Basic Operations" begin
+    data = Vector{Int}(undef, 10)
+    buf = BufVec(data)
+    
+    # Push and access
+    push!(buf, 42)
+    @test buf[1] == 42
+    @test length(buf) == 1
+    
+    # Append
+    append!(buf, [1, 2, 3])
+    @test length(buf) == 4
+    @test buf[2] == 1
+    @test buf[4] == 3
+    
+    # Pop
+    val = pop!(buf)
+    @test val == 3
+    @test length(buf) == 3
+    
+    # Empty
+    empty!(buf)
+    @test length(buf) == 0
+    @test isempty(buf)
+    @test capacity(buf) == 10  # Capacity unchanged
+end
+
+@testset "BufVec Iteration" begin
+    data = Vector{Int}(undef, 10)
+    buf = BufVec(data)
+    append!(buf, [1, 2, 3, 4, 5])
+    
+    # Collect
+    vec = collect(buf)
+    @test vec == [1, 2, 3, 4, 5]
+    
+    # Manual iteration
+    sum_val = 0
+    for val in buf
+        sum_val += val
+    end
+    @test sum_val == 15
+end
+
+@testset "BufVec Comparison and Copy" begin
+    data1 = Vector{Int}(undef, 10)
+    data2 = Vector{Int}(undef, 10)
+    buf1 = BufVec(data1)
+    buf2 = BufVec(data2)
+    
+    append!(buf1, [1, 2, 3])
+    append!(buf2, [1, 2, 3])
+    
+    @test buf1 == buf2
+    
+    buf2[2] = 100
+    @test buf1 != buf2
+    
+    # Copy
+    buf3 = copy(buf1)
+    @test buf3 == buf1
+    @test buf3.data !== buf1.data
+end
+
+println("\n=== All BufVec parametrized tests passed! ===\n")
diff --git a/test/ciphi_restart.jl b/test/ciphi_restart.jl
new file mode 100644
index 00000000..fa193525
--- /dev/null
+++ b/test/ciphi_restart.jl
@@ -0,0 +1,314 @@
+using Test
+using ElemCo
+
+@testset "CIPHI - Store/Restart" begin
+  println("\n=== Testing CIPHI Store/Restart ===")
+  
+  epsilon = 1.e-8  # Tolerance for comparing essentially identical calculations
+  epsilon_energy = 1.e-5  # Standard tolerance for energy comparisons (allows for small selection differences)
+  
+  @print_input
+  
+  geometry = "
+             O      0.000000000    0.000000000   -0.130186067
+             H1     0.000000000    1.489124508    1.033245507
+             H2     0.000000000   -1.489124508    1.033245507"
+  basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+  
+  @dfhf
+  
+  #==========================================================================
+  Test 1: Basic single-state store and restart with pt2_only (exact match)
+  ===========================================================================#
+  @testset "Single-state store/restart (pt2_only)" begin
+    println("\n--- Test 1: Single-state store/restart (pt2_only) ---")
+    
+    # First calculation: store determinants
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test1.h5"
+      @set ciphi epsilon=1.e-3 nstates=1
+    end
+    E1_var = energies1["CIPHI"]
+    E1_corr = energies1["CIPHI-correction"]
+    println("First run - Variational: $E1_var, PT2 correction: $E1_corr")
+    
+    # Second calculation: restart with pt2_only (should give identical result)
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test1.h5"
+      @set ciphi epsilon=1.e-3 nstates=1 pt2_only=true
+    end
+    E2_var = energies2["CIPHI"]
+    E2_corr = energies2["CIPHI-correction"]
+    println("Restart (pt2_only) - Variational: $E2_var, PT2 correction: $E2_corr")
+    
+    # Energies should be identical (same space, pt2_only)
+    @test abs(E1_var - E2_var) < epsilon
+    @test abs(E1_corr - E2_corr) < epsilon
+    println("✓ Single-state store/restart (pt2_only): energies match")
+    
+    # Cleanup
+    @deletefile("ciphi_test1.h5")
+  end
+  
+  #==========================================================================
+  Test 2: Multi-state store and restart with pt2_only (exact match)
+  ===========================================================================#
+  @testset "Multi-state store/restart (pt2_only)" begin
+    println("\n--- Test 2: Multi-state store/restart (pt2_only) ---")
+    
+    # First calculation: store determinants for 3 states
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test2.h5" 
+      @set ciphi epsilon=5.e-4 nstates=3
+    end
+    E1_gs = energies1["CIPHI"]
+    E1_omega1 = energies1["ω1"]
+    E1_omega2 = energies1["ω2"]
+    println("First run - GS: $E1_gs, ω1: $E1_omega1, ω2: $E1_omega2")
+    
+    # Second calculation: restart with pt2_only (exact match)
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test2.h5"
+      @set ciphi epsilon=5.e-4 nstates=3 pt2_only=true
+    end
+    E2_gs = energies2["CIPHI"]
+    E2_omega1 = energies2["ω1"]
+    E2_omega2 = energies2["ω2"]
+    println("Restart (pt2_only) - GS: $E2_gs, ω1: $E2_omega1, ω2: $E2_omega2")
+    
+    # All state energies should match exactly
+    @test abs(E1_gs - E2_gs) < epsilon
+    @test abs(E1_omega1 - E2_omega1) < epsilon
+    @test abs(E1_omega2 - E2_omega2) < epsilon
+    println("✓ Multi-state store/restart (pt2_only): all state energies match")
+    
+    # Cleanup
+    @deletefile("ciphi_test2.h5")
+    @deletefile("ciphi_test2_state2.h5")
+    @deletefile("ciphi_test2_state3.h5")
+  end
+  
+  #==========================================================================
+  Test 3: Restart with tighter threshold (warm start)
+  ===========================================================================#
+  @testset "Warm start with tighter threshold" begin
+    println("\n--- Test 3: Warm start with tighter threshold ---")
+    
+    # First calculation: loose threshold
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test3.h5"
+      @set ciphi epsilon=1.e-3 nstates=2
+    end
+    E1_var = energies1["CIPHI"]
+    println("First run (ε=1e-3) - Energy: $E1_var")
+    
+    # Second calculation: restart with tighter threshold
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test3.h5"
+      @set ciphi epsilon=3.e-4 nstates=2
+    end
+    E2_var = energies2["CIPHI"]
+    println("Restart run (ε=3e-4) - Energy: $E2_var")
+    
+    # Energy should improve with tighter threshold
+    @test E2_var < E1_var
+    @test abs(E2_var - E1_var) > 1e-4  # Significant improvement expected
+    println("✓ Warm start: energy improved from $E1_var to $E2_var")
+    
+    # Cleanup
+    @deletefile("ciphi_test3.h5")
+    @deletefile("ciphi_test3_state2.h5")
+  end
+  
+  #==========================================================================
+  Test 4: pt2_only mode
+  ===========================================================================#
+  @testset "PT2-only mode" begin
+    println("\n--- Test 4: PT2-only mode ---")
+    
+    # First calculation: full CIPHI with store
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test4.h5"
+      @set ciphi epsilon=1.e-3 nstates=2
+    end
+    E1_var = energies1["CIPHI"]
+    E1_corr = energies1["CIPHI-correction"]
+    E1_total = E1_var + E1_corr
+    println("Full CIPHI - Var: $E1_var, PT2: $E1_corr, Total: $E1_total")
+    
+    # Second calculation: pt2_only mode (skip variational iterations)
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test4.h5"
+      @set ciphi pt2_only=true nstates=2
+    end
+    E2_var = energies2["CIPHI"]
+    E2_corr = energies2["CIPHI-correction"]
+    E2_total = E2_var + E2_corr
+    println("PT2-only - Var: $E2_var, PT2: $E2_corr, Total: $E2_total")
+    
+    # Energies should be identical
+    @test abs(E1_var - E2_var) < epsilon
+    @test abs(E1_corr - E2_corr) < epsilon
+    @test abs(E1_total - E2_total) < epsilon
+    println("✓ PT2-only mode: energies match full calculation")
+    
+    # Cleanup
+    @deletefile("ciphi_test4.h5")
+    @deletefile("ciphi_test4_state2.h5")
+  end
+  
+  #==========================================================================
+  Test 5: pt2_only with different epsilon_pt2
+  ===========================================================================#
+  @testset "PT2-only with different thresholds" begin
+    println("\n--- Test 5: PT2-only with different epsilon_pt2 ---")
+    
+    # First calculation: store determinants
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test5.h5"
+      @set ciphi epsilon=5.e-4 epsilon_pt2=1.e-6
+    end
+    E1_corr = energies1["CIPHI-correction"]
+    println("Original PT2 (ε_pt2=1e-6): $E1_corr")
+    
+    # Second calculation: pt2_only with tighter epsilon_pt2
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test5.h5"
+      @set ciphi pt2_only=true epsilon_pt2=1.e-8
+    end
+    E2_corr = energies2["CIPHI-correction"]
+    println("PT2-only (ε_pt2=1e-8): $E2_corr")
+    
+    # PT2 corrections should be similar but may differ slightly due to threshold
+    @test abs(E1_corr - E2_corr) < 1e-5  # Should be close but not identical
+    println("✓ PT2-only with different threshold: corrections are consistent")
+    
+    # Cleanup
+    @deletefile("ciphi_test5.h5")
+  end
+  
+  #==========================================================================
+  Test 6: pt2_only requires restart (error handling)
+  ===========================================================================#
+  @testset "PT2-only error handling" begin
+    println("\n--- Test 6: PT2-only error handling ---")
+    
+    # pt2_only without restart should throw an error
+    
+    @test_throws ErrorException @ciphi begin
+      @set ciphi pt2_only=true
+    end
+    println("✓ PT2-only without restart correctly throws error")
+  end
+  
+  #==========================================================================
+  Test 7: Store and restart across different nstates (pt2_only for exact match)
+  ===========================================================================#
+  @testset "Restart with different nstates" begin
+    println("\n--- Test 7: Restart with different nstates ---")
+    
+    # First calculation: 3 states
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test7.h5"
+      @set ciphi epsilon=5.e-4 nstates=3
+    end
+    E1_gs = energies1["CIPHI"]
+    println("First run (3 states) - GS: $E1_gs")
+    
+    # Second calculation: restart with pt2_only, request only 2 states
+    # Using pt2_only ensures we get exact match on the same determinant space
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test7.h5"
+      @set ciphi epsilon=5.e-4 nstates=2 pt2_only=true
+    end
+    E2_gs = energies2["CIPHI"]
+    println("Restart (pt2_only, 2 states) - GS: $E2_gs")
+    
+    # Ground state energy should be identical (same determinant space, pt2_only)
+    @test abs(E1_gs - E2_gs) < epsilon
+    println("✓ Restart with different nstates: ground state energies match")
+    
+    # Cleanup
+    @deletefile("ciphi_test7.h5")
+    @deletefile("ciphi_test7_state2.h5")
+    @deletefile("ciphi_test7_state3.h5")
+  end
+  
+  #==========================================================================
+  Test 8: Chain of restarts (A -> B -> C)
+  ===========================================================================#
+  @testset "Chain of restarts" begin
+    println("\n--- Test 8: Chain of restarts ---")
+    
+    # First calculation: very loose threshold
+    energies_a = @ciphi begin
+      @set wf store="ciphi_chain_a.h5"
+      @set ciphi epsilon=2.e-3
+    end
+    E_a = energies_a["CIPHI"]
+    println("Chain A (ε=2e-3): $E_a")
+    
+    # Second calculation: restart from A, use medium threshold, store as B
+    energies_b = @ciphi begin
+      @set wf start="ciphi_chain_a.h5" store="ciphi_chain_b.h5"
+      @set ciphi epsilon=1.e-3
+    end
+    E_b = energies_b["CIPHI"]
+    println("Chain B (ε=1e-3): $E_b")
+    
+    # Third calculation: restart from B, use tight threshold
+    energies_c = @ciphi begin
+      @set wf start="ciphi_chain_b.h5"
+      @set ciphi epsilon=5.e-4
+    end
+    E_c = energies_c["CIPHI"]
+    println("Chain C (ε=5e-4): $E_c")
+    
+    # Energy should monotonically decrease
+    @test E_b < E_a
+    @test E_c < E_b
+    println("✓ Chain of restarts: energies improve monotonically")
+    println("  $E_a -> $E_b -> $E_c")
+    
+    # Cleanup
+    @deletefile("ciphi_chain_a.h5")
+    @deletefile("ciphi_chain_b.h5")
+  end
+  
+  #==========================================================================
+  Test 9: Verify warm restart can only improve or maintain energy
+  ===========================================================================#
+  @testset "Warm restart energy improvement" begin
+    println("\n--- Test 9: Warm restart energy improvement ---")
+    
+    # Store determinants with 2 states
+    energies1 = @ciphi begin
+      @set wf store="ciphi_test9.h5"
+      @set ciphi epsilon=5.e-4 nstates=2
+    end
+    E1_gs = energies1["CIPHI"]
+    E1_omega = energies1["ω1"]
+    println("Original - GS: $E1_gs, ω1: $E1_omega")
+    
+    # Restart with same parameters - may add more determinants, energy can only improve
+    energies2 = @ciphi begin
+      @set wf start="ciphi_test9.h5"
+      @set ciphi epsilon=5.e-4 nstates=2
+    end
+    E2_gs = energies2["CIPHI"]
+    E2_omega = energies2["ω1"]
+    println("Warm restart - GS: $E2_gs, ω1: $E2_omega")
+    
+    # Energy should improve or stay the same (variational principle)
+    @test E2_gs <= E1_gs + epsilon
+    # Excitation energies should be consistent within tolerance
+    @test abs(E1_omega - E2_omega) < epsilon_energy
+    println("✓ Warm restart: energy improved or maintained")
+    
+    # Cleanup
+    @deletefile("ciphi_test9.h5")
+    @deletefile("ciphi_test9_state2.h5")
+  end
+
+  println("\n=== CIPHI Store/Restart Tests Passed ===\n")
+end
diff --git a/test/ciphi_rhf.jl b/test/ciphi_rhf.jl
new file mode 100644
index 00000000..f78f4ff3
--- /dev/null
+++ b/test/ciphi_rhf.jl
@@ -0,0 +1,61 @@
+using Test
+using ElemCo
+
+@testset "CIPHI - RHF Systems" begin
+  println("\n=== Testing CIPHI with RHF ===")
+  
+  epsilon = 1.e-6
+  E_CIPHI_test = -76.119498255053
+  E_CIPHI_PT2_test = -76.120246986514
+  E_CIPHI_tight_test = -76.120270157954
+  E_CIPHI_loose_test = -76.116551675682
+  E_CIPHI_ms_test = -76.11876589520229
+  omega1_test = 0.26760856065699556
+  omega2_test = 0.2949840583669783
+  
+  @print_input
+  
+  geometry = "
+             O      0.000000000    0.000000000   -0.130186067
+             H1     0.000000000    1.489124508    1.033245507
+             H2     0.000000000   -1.489124508    1.033245507"
+  basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+  
+  @dfhf
+  energies = @ciphi
+  
+  @test haskey(energies, "CIPHI")
+  E_ciphi = energies["CIPHI"]
+  
+  println("CIPHI Energy (H2O, RHF): $E_ciphi")
+  @test abs(E_ciphi - E_CIPHI_test) < epsilon
+  @test abs(E_ciphi + energies["CIPHI-correction"] - E_CIPHI_PT2_test) < epsilon
+
+  
+  energies = @ciphi begin
+    ciphi(epsilon=1.e-5)
+  end
+  E_ciphi_tight = energies["CIPHI"]
+
+  println("CIPHI Energy (tight selection, ε=1e-5): $E_ciphi_tight")
+  @test abs(E_ciphi_tight - E_CIPHI_tight_test) < epsilon
+
+  energies = @ciphi begin
+    ciphi(epsilon=1.e-3)
+  end
+  E_ciphi_loose = energies["CIPHI"]
+      
+  println("CIPHI Energy (loose selection, ε=1e-3): $E_ciphi_loose")
+  @test abs(E_ciphi_loose - E_CIPHI_loose_test) < epsilon
+  
+  energies = @ciphi begin
+    @set ciphi epsilon=5.e-4 nstates=3
+  end
+
+  println("CIPHI Multi-root energies: ", energies["CIPHI"], ", ", energies["ω1"], ", ", energies["ω2"])
+  @test abs(energies["CIPHI"] - E_CIPHI_ms_test) < epsilon
+  @test abs(energies["ω1"] - omega1_test) < epsilon
+  @test abs(energies["ω2"] - omega2_test) < epsilon
+
+  println("\n=== CIPHI RHF Tests Passed ===\n")
+end
diff --git a/test/ciphi_rhf_st.jl b/test/ciphi_rhf_st.jl
new file mode 100644
index 00000000..a124311f
--- /dev/null
+++ b/test/ciphi_rhf_st.jl
@@ -0,0 +1,26 @@
+using Test
+using ElemCo
+
+@testset "CIPHI - RHF Similarity-Transformed Systems" begin
+  println("\n=== Testing CIPHI with RHF xTC ===")
+  
+  epsilon = 1.e-6
+  E_CIPHI_test = -76.379229376455
+  E_CIPHI_PT2_test = -76.379775159873
+  
+  @print_input
+  
+  fcidump = joinpath(@__DIR__,"files","H2O_ST1_SWAP.FCIDUMP") 
+
+  @set ciphi use_mp2=true epsilon=1.e-4
+  energies = @ciphi
+  
+  @test haskey(energies, "CIPHI")
+  E_ciphi = energies["CIPHI"]
+  
+  println("CIPHI Energy (H2O, RHF, ST): $E_ciphi")
+  @test abs(E_ciphi - E_CIPHI_test) < epsilon
+  @test abs(E_ciphi + energies["CIPHI-correction"] - E_CIPHI_PT2_test) < epsilon
+
+  println("\n=== CIPHI RHF Similarity-Transformed Tests Passed ===\n")
+end
diff --git a/test/ciphi_uhf.jl b/test/ciphi_uhf.jl
new file mode 100644
index 00000000..2a5ed80f
--- /dev/null
+++ b/test/ciphi_uhf.jl
@@ -0,0 +1,116 @@
+using Test
+using ElemCo
+
+@testset "CIPHI - UHF Systems" begin
+  println("\n=== Testing CIPHI with UHF ===")
+    
+  epsilon = 1.e-6
+  E_CIPHIa_test = -75.940790606682
+  E_CIPHIa_PT2_test = -75.941009904381
+  E_CIPHIc_test = -75.688047789381
+  E_CIPHIt_test = -75.852590484068
+
+  E_CIPHIa_tight_test = -75.941001448353
+
+  E_CIPHIa_ms_test = -75.939226562784
+  omega1_test = 0.08963377462914934
+    
+  @testset "CIPHI Basic - H2O Anion" begin
+        
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=-1
+    @set ciphi epsilon=1.e-4
+    
+    @dfuhf
+    energies = @ciphi
+    
+    @test haskey(energies, "CIPHI")
+    E_ciphi = energies["CIPHI"]
+    
+    println("CIPHI Energy (H2O anion, UHF): $E_ciphi")
+    @test abs(E_ciphi - E_CIPHIa_test) < epsilon
+  end
+    
+  @testset "CIPHI - H2O Cation" begin
+    
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=1
+
+    @dfuhf
+    energies = @ciphi
+    
+    E_ciphi = energies["CIPHI"]
+    
+    println("CIPHI Energy (H2O cation, UHF): $E_ciphi")
+    @test abs(E_ciphi - E_CIPHIc_test) < epsilon
+  end
+    
+  @testset "CIPHI - H2O Triplet" begin
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+
+    @set wf ms2=2
+    
+    @dfuhf
+    energies = @ciphi
+    
+    E_ciphi = energies["CIPHI"]
+    
+    println("CIPHI Energy (H2O triplet, UHF): $E_ciphi")
+    @test abs(E_ciphi - E_CIPHIt_test) < epsilon
+  end
+    
+  @testset "CIPHI UHF Selection Thresholds" begin
+        
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=-1
+    @set ciphi epsilon=1.e-5
+    
+    @dfuhf
+    energies = @ciphi
+    
+    E_ciphi = energies["CIPHI"]
+    
+    println("CIPHI Energy (UHF, tight selection): $E_ciphi")
+    @test abs(E_ciphi - E_CIPHIa_tight_test) < epsilon
+  end
+    
+  @testset "CIPHI UHF Multi-root" begin
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=-1
+    @set ciphi nstates=2 epsilon=5.e-4
+    
+    @dfuhf
+    energies = @ciphi
+    
+    println("CIPHI Multi-root energies (UHF): ", energies["CIPHI"])
+    
+    @test abs(energies["CIPHI"] - E_CIPHIa_ms_test) < epsilon
+    @test abs(energies["ω1"] - omega1_test) < epsilon
+  end
+
+  println("\n=== CIPHI UHF Tests Passed ===\n")
+end
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 5d5fd39b..a1312287 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -5,11 +5,11 @@ epsilon    =  1.e-6
 EHF_test   =      -76.02145513971418
 EMP2_test  =      -0.204723138509385 + EHF_test
 EDCSD_test =      -0.219150244853825 + EHF_test
-ESVDDCSD_test =   -0.220661291247 + EHF_test
-ESVDDCSD_ft_test =-0.220278613408 + EHF_test
+ESVDDCSD_test =   -0.220653574525 + EHF_test
+ESVDDCSD_ft_test =-0.220276032112 + EHF_test
 EUHF_test  =      -75.79199546193901
 
-orbital_printout_test = "4:5 orbitals from DFHF orbitals\n4:  0.788(O[1]1p{z})  0.353(H1[2]1s)  0.353(H2[3]1s) -0.290(O[1]2s) -0.170(O[1]3s) \n5:  0.922(O[1]1p{x}) \n"
+orbital_printout_test = "Opening dump file wf.h5 for reading ...\nFetching orbitals ...\nRead DF-HF molecular orbitals from TREXIO file\n4:5 orbitals from DF-HF\n4:  0.788(O[1]1p{z})  0.353(H1[2]1s)  0.353(H2[3]1s) -0.290(O[1]2s) -0.170(O[1]3s) \n5:  0.922(O[1]1p{x}) \n"
 
 xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -39,16 +39,16 @@ println(orbital_printout)
 energies = @dfmp2
 @test abs(energies["MP2"]-EMP2_test) < epsilon
 
-fcidump = "DF_HF_TEST.FCIDUMP"
-@set int fcidump=fcidump
+fdump = "DF_HF_TEST.FCIDUMP"
+@set int fcidump=fdump
 @dfints
 
-energies = ElemCo.ccdriver(EC, "dcsd"; fcidump)
+energies = ElemCo.ccdriver(EC, "dcsd"; fcidump=fdump)
 @test abs(energies["HF"]-EHF_test) < epsilon
 @test abs(energies["MP2"]-EMP2_test) < epsilon
 @test abs(energies["DCSD"]-EDCSD_test) < epsilon
 
-rm(fcidump)
+rm(fdump)
 
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_test) < epsilon
diff --git a/test/df_uhf.jl b/test/df_uhf.jl
index a8eaa3a6..1c86778e 100644
--- a/test/df_uhf.jl
+++ b/test/df_uhf.jl
@@ -28,11 +28,11 @@ let
   @opt wf charge=1 ms2=1
   @opt scf direct=true
   EUHF = @dfuhf 
-  fcidump = "DF_UHF_TEST.FCIDUMP"
-  @opt int fcidump=fcidump
-  @dfints 
-  energies = @cc uccsd fcidump=fcidump
-  rm(fcidump)
+  fdump = "DF_UHF_TEST.FCIDUMP"
+  @opt int fcidump=fdump
+  @dfints
+  energies = @cc uccsd fcidump=fdump
+  rm(fdump)
   @test abs(last_energy(EUHF)-EUHF1_test) < epsilon
   @test abs(last_energy(energies)-EUCCSD1_test) < epsilon
 end
diff --git a/test/dummy.jl b/test/dummy.jl
new file mode 100644
index 00000000..dd938777
--- /dev/null
+++ b/test/dummy.jl
@@ -0,0 +1,40 @@
+using ElemCo
+
+@testset "Dummy Closed-Shell Test" begin
+epsilon    =  1.e-6
+EHFdim_test   =     -151.7448996058252
+EMP2dim_test  =     -0.431859473443 + EHFdim_test
+EDCSDdim_test =     -0.460041528113 + EHFdim_test
+EHF_test      =     -76.02626385089732
+EMP2_test     =     -0.210310338556 + EHF_test
+EDCSD_test    =     -0.224416212543 + EHF_test
+
+geometry="bohr
+     O1     0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H1     0.000000000   -1.489124508    1.033245507
+     O2     3.000000000    0.000000000   -0.130186067
+     H2     3.000000000    1.489124508    1.033245507
+     H2     3.000000000   -1.489124508    1.033245507"
+
+
+basis = "vdz"
+energy = @dfhf
+@test abs(energy["HF"]-EHFdim_test) < epsilon
+energy = @dfmp2
+@test abs(energy["MP2"]-EMP2dim_test) < epsilon
+energy = @cc dcsd
+@test abs(energy["DCSD"]-EDCSDdim_test) < epsilon
+@dummy [4, "H2"]
+energy = @dfhf
+@test abs(energy["HF"]-EHF_test) < epsilon
+energy = @dfmp2
+@test abs(energy["MP2"]-EMP2_test) < epsilon
+energy = @cc dcsd
+@test abs(energy["DCSD"]-EDCSD_test) < epsilon
+
+@dummy []
+energy = @dfhf
+@test abs(energy["HF"]-EHFdim_test) < epsilon
+
+end
diff --git a/test/fci_rhf.jl b/test/fci_rhf.jl
new file mode 100644
index 00000000..05db3bd9
--- /dev/null
+++ b/test/fci_rhf.jl
@@ -0,0 +1,48 @@
+using Test
+using ElemCo
+
+@testset "Full CI - RHF Systems" begin
+  println("\n=== Testing Full CI with RHF ===")
+    
+  # Reference energies (approximate, adjust based on actual calculations)
+  epsilon = 1.e-6
+  E_FCI_test = -76.120273657749
+  omega1_test = 0.26700652210
+  omega2_test = 0.29442080996
+  
+  @print_input
+  
+  geometry = "
+             O      0.000000000    0.000000000   -0.130186067
+             H1     0.000000000    1.489124508    1.033245507
+             H2     0.000000000   -1.489124508    1.033245507"
+  basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+  
+  @dfhf
+  energies = @fci
+  
+  @test haskey(energies, "FCI")
+  E_fci = energies["FCI"]
+  
+  println("FCI Energy (H2O, RHF): $E_fci")
+  @test abs(E_fci - E_FCI_test) < epsilon
+
+  energies = @fci begin
+    @set fci nstates=3
+  end
+
+  @test abs(energies["FCI"] - E_FCI_test) < epsilon
+  @test abs(energies["ω1"] - omega1_test) < epsilon
+  @test abs(energies["ω2"] - omega2_test) < epsilon
+      
+  energies = @fci begin
+    @set fci conv_tol=1.e-8 max_iter=100
+    @set fci compute_2rdm=true
+    @set fci pspace_selection_method=:ciphi
+  end
+      
+  @test abs(energies["FCI"] - E_FCI_test) < epsilon
+      
+  
+  println("\n=== Full CI RHF Tests Passed ===\n")
+end
diff --git a/test/fci_uhf.jl b/test/fci_uhf.jl
new file mode 100644
index 00000000..c4125240
--- /dev/null
+++ b/test/fci_uhf.jl
@@ -0,0 +1,88 @@
+using Test
+using ElemCo
+
+@testset "Full CI - UHF Systems" begin
+  println("\n=== Testing Full CI with UHF ===")
+    
+  epsilon = 1.e-6
+  E_FCIa_test = -75.941006867518
+  E_FCIc_test = -75.688631961833
+  E_FCIt_test = -75.853283647874
+
+  omega1_test = 0.08961778672348
+
+  @testset "FCI Basic - H2O Anion" begin
+    
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=-1
+    @dfuhf
+    energies = @fci
+    
+    @test haskey(energies, "FCI")
+    E_fci = energies["FCI"]
+    
+    println("FCI Energy (H2O anion, UHF): $E_fci")
+    @test abs(E_fci - E_FCIa_test) < epsilon
+  end
+  
+  @testset "FCI - H2O Cation" begin
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=1
+    @dfuhf
+    energies = @fci
+    
+    E_fci = energies["FCI"]
+    
+    println("FCI Energy (H2O cation, UHF): $E_fci")
+    @test abs(E_fci - E_FCIc_test) < epsilon
+  end
+  
+  @testset "FCI - H2O Triplet" begin
+    
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf ms2=2
+    @dfuhf
+    energies = @fci
+    
+    E_fci = energies["FCI"]
+    
+    println("FCI Energy (H2O triplet, UHF): $E_fci")
+    @test abs(E_fci - E_FCIt_test) < epsilon
+  end
+  
+  @testset "FCI UHF Multi-root" begin
+
+    geometry = "
+               O      0.000000000    0.000000000   -0.130186067
+               H1     0.000000000    1.489124508    1.033245507
+               H2     0.000000000   -1.489124508    1.033245507"
+    basis = Dict("ao"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit")
+    
+    @set wf charge=-1
+    @set fci nstates=2
+    @dfuhf
+    energies = @fci
+    
+    println("FCI Multi-root energies (UHF): ", energies["FCI"])
+    
+    @test abs(energies["FCI"] - E_FCIa_test) < epsilon
+    @test abs(energies["ω1"] - omega1_test) < epsilon
+  end
+  
+  println("\n=== Full CI UHF Tests Passed ===\n")
+end
diff --git a/test/files/H2O_ST1_SWAP.FCIDUMP b/test/files/H2O_ST1_SWAP.FCIDUMP
new file mode 100644
index 00000000..f289c4c6
--- /dev/null
+++ b/test/files/H2O_ST1_SWAP.FCIDUMP
@@ -0,0 +1,44724 @@
+&FCI
+ NORB=24,
+ NELEC=10,
+ MS2=0,
+ ISYM=1,
+ ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ ST=1,
+ III=0,
+ ADJOINT=0,
+ OCC=5,
+ CLOSED=5,
+ IUHF=0,
+ /
+    4.6778271462122385                1           1           1           1
+  -0.31760915407812279                1           1           2           1
+   0.34869833147029440E-001           2           1           2           1
+   0.39389659671323039E-002           3           1           3           1
+   0.10572565230267485                1           1           4           1
+  -0.10637969377607756E-001           2           1           4           1
+   0.83838288476564670E-002           4           1           4           1
+   0.59291649756889643E-002           5           1           5           1
+   0.10460022247289273                1           1           6           1
+  -0.11922682492885497E-001           2           1           6           1
+   0.22705157989432062E-002           4           1           6           1
+   0.44438839294770691E-002           6           1           6           1
+  -0.21920963551045709E-002           3           1           7           1
+   0.12202711299155410E-002           7           1           7           1
+  -0.20966456778684574E-002           3           1           8           1
+   0.11673396110867757E-002           7           1           8           1
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diff --git a/test/h2-.jl b/test/h2-.jl
index f084c042..3d5fe91b 100644
--- a/test/h2-.jl
+++ b/test/h2-.jl
@@ -4,8 +4,9 @@ using ElemCo
 epsilon    =  1.e-6
 EHF_test   =      -0.424464539648
 EMP2_test  =      -0.002487553782 + EHF_test
-EDCSD_test =      -0.003327831586 + EHF_test
-EΛUCCSD_T_test = -0.003324996250 + EHF_test
+EDCSD_test =      -0.003330670857 + EHF_test
+EΛUCCSD_T0_test = -0.003330856956 + EHF_test
+EΛUCCSD_T_test =  -0.003330856956 + EHF_test
 
 geometry="bohr
      H1 0.0 0.0 0.0 
@@ -23,6 +24,12 @@ energies = @cc dcsd
 @test abs(energies["MP2"]-EMP2_test) < epsilon
 @test abs(energies["UDCSD"]-EDCSD_test) < epsilon
 
+energies = @cc λuccsd(t) begin
+  @set cc fock_diag_thr = -1.0
+end
+@test abs(energies["ΛUCCSD(T)"]-EΛUCCSD_T0_test) < epsilon
+@test abs(energies["(T)"]+energies["ΛUCCSD"]-EΛUCCSD_T0_test) < epsilon
+
 energies = @cc λuccsd(t)
 @test abs(energies["ΛUCCSD(T)"]-EΛUCCSD_T_test) < epsilon
 @test abs(energies["(T)"]+energies["ΛUCCSD"]-EΛUCCSD_T_test) < epsilon
diff --git a/test/h2o.jl b/test/h2o.jl
index 79d191f5..3e2c66ad 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -32,8 +32,10 @@ energies = ElemCo.ccdriver(EC, "dcsd"; fcidump)
 energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="")
 @test abs(last_energy(energies)-EDC_CCSDT_test) < epsilon
 
-@set cc calc_t3_for_decomposition = true
-energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="")
+energies = @cc svd-dc-ccsdt begin
+  @set cc calc_t3_for_decomposition = true
+end
+# energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="")
 @test abs(last_energy(energies)-EDC_CCSDT_useT3_test) < epsilon
 
 end
diff --git a/test/h2o_anion_st1.jl b/test/h2o_anion_st1.jl
index 24017a2a..2571606f 100644
--- a/test/h2o_anion_st1.jl
+++ b/test/h2o_anion_st1.jl
@@ -11,7 +11,7 @@ fcidump = joinpath(@__DIR__,"files","H2O_ST1.FCIDUMP")
 
 @opt wf charge=-1
 @bohf
-@transform_ints biorthogonal
+@transform_ints
 energies = @cc ccsd
 @test abs(energies["HF"]-EHF_test) < epsilon
 @test abs(energies["MP2"]-EMP2_test) < epsilon
diff --git a/test/h2o_bohf.jl b/test/h2o_bohf.jl
new file mode 100644
index 00000000..2b32febc
--- /dev/null
+++ b/test/h2o_bohf.jl
@@ -0,0 +1,13 @@
+using ElemCo
+
+@testset "H2O Closed-Shell BOHF Test" begin
+epsilon    =   1.e-6
+EHF_test   = -75.645764593292
+
+fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP")
+
+@opt scf guess=:hcore temperature_guess=1e9
+energies=@bohf
+
+@test abs(energies["HF"]-EHF_test) < epsilon
+end
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index b005dbba..0e1fdae9 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -26,7 +26,6 @@ energies = @cc rdcsd
 @test abs(last_energy(energies)-ERDCSD_test) < epsilon
 
 fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP")
-@ECinit
 energies = @cc uccsd
 @test abs(energies["HF"]-EUHF_test) < epsilon
 @test abs(last_energy(energies)-ECCSD_UHF_test) < epsilon
diff --git a/test/h2o_qv-ccd.jl b/test/h2o_qv-ccd.jl
index 42a79a10..03f33725 100644
--- a/test/h2o_qv-ccd.jl
+++ b/test/h2o_qv-ccd.jl
@@ -2,7 +2,11 @@ using ElemCo
 
 @testset "QV-CCD Closed-Shell Test" begin
 epsilon    =  1.e-6
-EQV_CCD_test =     -75.01962475218
+EQV_CCD_test = -75.01962475218
+EOQV_CCD_test = -75.01992436712
+EQV_DCD = -75.02007638053
+EOQV_DCD_test = -75.02038234810
+
 
 geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -16,7 +20,15 @@ basis = Dict("ao"=>"sto-3g",
 
 @dfhf
 energies = @cc qv-ccd
-
 @test abs(energies["QV-CCD"]-EQV_CCD_test) < epsilon
 
+energies = @cc oqv-ccd
+@test abs(energies["OQV-CCD"]-EOQV_CCD_test) < epsilon
+
+energies = @cc qv-dcd
+@test abs(energies["QV-DCD"]-EQV_DCD) < epsilon
+
+energies = @cc oqv-dcd
+@test abs(energies["OQV-DCD"]-EOQV_DCD_test) < epsilon
+
 end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 5c6f10fd..e899806e 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -23,11 +23,9 @@ end
 
 #EC.fd = read_fcidump(fcidump)
 EBOHF = bohf(EC)
-CMOr = @loadfile EC.options.wf.orb
-CMOl = @loadfile EC.options.wf.orb*EC.options.wf.left
-ElemCo.transform_fcidump(EC.fd, CMOl, CMOr)
+@transform_ints 
 energies = @cc dcsd
-@test abs(EBOHF-EBOHF_test) < epsilon
+@test abs(EBOHF["E"]-EBOHF_test) < epsilon
 @test abs(last_energy(energies)-EBODCSD_test) < epsilon
 
 @freeze_orbs [1]
diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl
index 649d8efb..3cebf947 100644
--- a/test/h2o_triplet.jl
+++ b/test/h2o_triplet.jl
@@ -5,18 +5,25 @@ epsilon    =   1.e-6
 EHF_test   = -75.62407982361415
 EMP2_test  =  -0.22401008330020 + EHF_test
 EUCCSD_test = -0.276560985613 + EHF_test
-EUCCSD_T_test = -0.295388574918 + EHF_test
+EUCCSD_T0_test = -0.295388574918 + EHF_test
+EUCCSD_T_test = -0.295548619307 + EHF_test
 ERCCSD_test = -0.276149630440 + EHF_test
 ERDCSD_test = -0.289960838813 + EHF_test
-EΛUCCSD_T_test = -0.2903721324779 + EHF_test
+EΛUCCSD_T0_test = -0.2903721324779 + EHF_test
+EΛUCCSD_T_test = -0.290495749316 + EHF_test
 
 fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP")
 
 @opt wf ms2=2
-energies = @cc uccsd(t)
+energies = @cc uccsd(t) begin
+  @set cc fock_diag_thr = -1.0
+end
 @test abs(energies["HF"]-EHF_test) < epsilon
 @test abs(energies["MP2"]-EMP2_test) < epsilon
 @test abs(energies["UCCSD"]-EUCCSD_test) < epsilon
+@test abs(energies["UCCSD(T)"]-EUCCSD_T0_test) < epsilon
+
+energies = @cc uccsd(t)
 @test abs(energies["UCCSD(T)"]-EUCCSD_T_test) < epsilon
 
 energies = @cc rccsd
@@ -25,6 +32,11 @@ energies = @cc rccsd
 energies = @cc rdcsd
 @test abs(energies["RDCSD"]-ERDCSD_test) < epsilon
 
+energies = @cc λuccsd(t) begin
+  @set cc fock_diag_thr = -1.0
+end
+@test abs(last_energy(energies)-EΛUCCSD_T0_test) < epsilon
+
 energies = @cc λuccsd(t)
 @test abs(last_energy(energies)-EΛUCCSD_T_test) < epsilon
 
diff --git a/test/levenshtein.jl b/test/levenshtein.jl
new file mode 100644
index 00000000..6d5d1f7f
--- /dev/null
+++ b/test/levenshtein.jl
@@ -0,0 +1,71 @@
+using Test
+
+# Test for Levenshtein distance and basis set suggestions functionality
+@testset "Levenshtein Distance and Basis Set Suggestions" begin
+    
+    # Simple test of the functionality by including the file directly
+    levenshtein_file = joinpath(@__DIR__, "..", "src", "system", "levenshtein.jl")
+    include(levenshtein_file)
+    
+    # Test levenshtein_distance function
+    @testset "levenshtein_distance" begin
+        @test levenshtein_distance("", "") == 0
+        @test levenshtein_distance("a", "a") == 0
+        @test levenshtein_distance("", "a") == 1
+        @test levenshtein_distance("a", "") == 1
+        @test levenshtein_distance("kitten", "sitting") == 3
+        @test levenshtein_distance("cc-pvdz", "cc-pvtz") == 1
+        @test levenshtein_distance("def2-svp", "def2-tzvp") == 2
+    end
+    
+    # Test get_available_basis_sets function
+    @testset "get_available_basis_sets" begin
+        basis_sets = get_available_basis_sets()
+        @test isa(basis_sets, Vector{String})
+        @test length(basis_sets) > 0
+        @test "cc-pvdz" in basis_sets
+        @test "def2-svp" in basis_sets
+        # Check that basis sets are sorted
+        @test issorted(basis_sets)
+    end
+    
+    # Test suggest_basis_sets function
+    @testset "suggest_basis_sets" begin
+        suggestions = suggest_basis_sets("cc-pvd")
+        @test isa(suggestions, Vector{String})
+        @test "cc-pvdz" in suggestions  # Should be close match
+        
+        suggestions = suggest_basis_sets("def2sv")
+        @test "def2-svp" in suggestions  # Should be close match
+        
+        # Test with max_suggestions parameter
+        suggestions = suggest_basis_sets("cc", 2)
+        @test length(suggestions) <= 2
+        
+        # Test with very different string - should return fewer or no results
+        suggestions = suggest_basis_sets("xyz123")
+        @test length(suggestions) <= 5  # Should respect default max_suggestions
+    end
+    
+    # Test that error message construction works correctly
+    @testset "Error message formatting" begin
+        # Test the error message construction logic
+        function test_error_message(basis_name::String)
+            suggestions = suggest_basis_sets(basis_name)
+            if !isempty(suggestions)
+                suggestion_str = join(suggestions, ", ")
+                return "Basis set $basis_name not found! Did you mean: $suggestion_str?"
+            else
+                return "Basis set $basis_name not found!"
+            end
+        end
+        
+        msg1 = test_error_message("cc-pvd")
+        @test occursin("Did you mean", msg1)
+        @test occursin("cc-pvdz", msg1)
+        
+        msg2 = test_error_message("xyz123invalid")
+        @test !occursin("Did you mean", msg2)
+        @test occursin("not found!", msg2)
+    end
+end
\ No newline at end of file
diff --git a/test/n_st1.jl b/test/n_st1.jl
index 12d78ed1..3227cab2 100644
--- a/test/n_st1.jl
+++ b/test/n_st1.jl
@@ -19,15 +19,16 @@ for (ime,method) in enumerate(ccmethods)
   @test abs(last_energy(energies)-EHF_test-ECC_test[ime]) < epsilon
 end
 
+energies = @cc λuccsd(t)
+@test abs(last_energy(energies)-EHF_test-ECCSD_T_test) < epsilon
+
 #EC.fd = read_fcidump(fcidump)
 @set scf pseudo=true
 EBOHF = @bouhf
-@transform_ints biorthogonal
-@test abs(EBOHF-EHF_test) < epsilon
+@transform_ints 
+@test abs(EBOHF["E"]-EHF_test) < epsilon
 energies = @cc udcsd
 @test abs(last_energy(energies)-EHF_test-ECC_test[2]) < epsilon
-energies = @cc λuccsd(t)
-@test abs(last_energy(energies)-EHF_test-ECCSD_T_test) < epsilon
 
 @freeze_orbs [1]
 energies = @cc udcsd
diff --git a/test/noncanonical.jl b/test/noncanonical.jl
new file mode 100644
index 00000000..74c4b006
--- /dev/null
+++ b/test/noncanonical.jl
@@ -0,0 +1,35 @@
+using ElemCo
+
+@testset "Non-canonical (T) Test" begin
+epsilon    =  1.e-6
+ECCSD_T_test = -76.239039404821
+EΛCCSD_T_test = -76.238991646372
+EUCCSD_T_test = -76.080165365237
+EΛUCCSD_T_test = -76.080094112897
+
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = "vdz" 
+
+@dfhf begin
+  @set scf maxit=1
+end
+
+energies = @cc ccsd(t)
+@test abs(energies["CCSD(T)"]-ECCSD_T_test) < epsilon
+
+energies = @cc λccsd(t)
+@test abs(energies["ΛCCSD(T)"]-EΛCCSD_T_test) < epsilon
+
+@set wf charge=-1
+
+energies = @cc ccsd(t)
+@test abs(energies["UCCSD(T)"]-EUCCSD_T_test) < epsilon
+
+energies = @cc λccsd(t)
+@test abs(energies["ΛUCCSD(T)"]-EΛUCCSD_T_test) < epsilon
+end
diff --git a/test/pos_df_hf.jl b/test/pos_df_hf.jl
index 1890df0f..f71ff3aa 100644
--- a/test/pos_df_hf.jl
+++ b/test/pos_df_hf.jl
@@ -19,7 +19,7 @@ basis_H = Dict("ao"=>"cc-pVDZ",
 basis_LiH = Dict("ao"=>"aug-cc-pVqZ",
      "jkfit"=>"def2-universal-jkfit",
      "mp2fit"=>"cc-pvqz-rifit")
-
+geometry = fcidump = nothing  # avoid accidental usage
 EC = ElemCo.ECInfo(system=ElemCo.parse_geometry(xyz_H,basis_H))
 @set wf charge=-1
 @set wf npositron=1
diff --git a/test/runtests.jl b/test/runtests.jl
index 21d336f9..3ad68355 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -21,21 +21,24 @@ end
 # testset is the name of the test set
 # tests is a list of test file names (without the .jl extension)
 TESTS = [
-("FCIDUMP", ["h2o", "h2o_st1", "n_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]),
-("CC", ["h2-"]),
+("FCIDUMP", ["h2o", "h2o_st1", "n_st1", "h2o_cation", "h2o_anion_st1", "h2o_bohf", "h2o_triplet", "2d_cc"]),
+("CC", ["h2-", "amp_restart", "noncanonical"]),
+("FCI", ["fci_rhf", "fci_uhf"]),
+("CIPHI", ["ciphi_rhf", "ciphi_uhf", "ciphi_rhf_st", "ciphi_restart"]),
 ("QV-CC", ["h2o_qv-ccd"]),
-("DF", ["df_hf", "basis", "df_uhf", "df_mcscf"]),
+("DF", ["df_hf", "basis", "df_uhf", "df_mcscf", "levenshtein"]),
+("System", ["dummy"]),
 ("POS", ["pos_df_hf"]),
-("SVD", ["svd_dc"]),
+("SVD", ["svd_dc","svd_dc_ccsdt"]),
 ("Interface", ["h2o_matrop", "h2o_molpro", "h2o_atomsbase"]),
-("Unit-tests", ["unit_tests"])
+("Unit-tests", ["unit_tests", "bufvec"]),
 ]
 
 # long tests
 LONGTESTS = [
 ("Props", ["h2o_udcsd_prop"]),
 ("DMRG", ["h2o_dmrg"]),
-("High-order CC", ["uccsdt", "ccsdt","svd_dc_ccsdt"]),
+("High-order CC", ["uccsdt", "ccsdt"]),
 ]
 
 for (testset, tests) in TESTS
diff --git a/test/svd_dc.jl b/test/svd_dc.jl
index 41dc6f29..93d05f52 100644
--- a/test/svd_dc.jl
+++ b/test/svd_dc.jl
@@ -3,14 +3,14 @@ using ElemCo
 @testset "SVD-DCSD Closed-Shell Test" begin
 epsilon    =  1.e-6
 EHF_test   =      -76.02145513971418
-ESVDDCSD_test =   -0.220661291247 + EHF_test
-ESVDDCD_test =   -76.241089281118
-ESVDDCSD_px_test =-0.220830437755 + EHF_test
-ESVDDCSD_ft_test =-0.220278613409 + EHF_test
-ESVDDCSD_ft0_test =-0.220558230549 + EHF_test
-ESVDDCSD_ft1_test =-0.220409714654 + EHF_test
-ESVDDCSD_ft2_test =-0.220278618537 + EHF_test
-ESVDDCSD_ft3_test =-0.220277504113 + EHF_test
+ESVDDCSD_test =   -0.220653574525 + EHF_test
+ESVDDCD_test =   -76.241081662927
+ESVDDCSD_px_test =-0.220822645383 + EHF_test
+ESVDDCSD_ft_test =-0.220276034932 + EHF_test
+ESVDDCSD_ft0_test =-0.220555023439 + EHF_test
+ESVDDCSD_ft1_test =-0.220407737253 + EHF_test
+ESVDDCSD_ft2_test =-0.220275956379 + EHF_test
+ESVDDCSD_ft3_test =-0.220276732942 + EHF_test
 ESVDDCSD_fd_test =-0.220141774414 + EHF_test
 
 geometry="bohr
@@ -31,33 +31,34 @@ energies = @dfcc svd-dcsd
 energies = @dfcc svd-dcd
 @test abs(energies["SVD-DCD"]-ESVDDCD_test) < epsilon
 
-@opt cc use_projx=true
-energies = @dfcc svd-dcsd
+energies = @dfcc svd-dcsd begin
+  @set cc use_projx=true
+end
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_px_test) < epsilon
 
-@opt cc use_projx=false
 @set cc use_full_t2=true
-energies = @dfcc svd-dcsd
+energies = @dfcc svd-dcsd begin
+end
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_ft_test) < epsilon
 
-@opt cc project_vovo_t2=0
+@set cc project_vovo_t2=0
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_ft0_test) < epsilon
 
-@opt cc project_vovo_t2=1
+@set cc project_vovo_t2=1
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_ft1_test) < epsilon
 
-@opt cc project_vovo_t2=2
+@set cc project_vovo_t2=2
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_ft2_test) < epsilon
 
-@opt cc project_vovo_t2=3
+@set cc project_vovo_t2=3
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_ft3_test) < epsilon
 
-@opt cc ampsvdtol=1.e-6
-@opt cc decompose_full_doubles=true
+@set cc ampsvdtol=1.e-6
+@set cc decompose_full_doubles=true
 energies = @dfcc svd-dcsd
 @test abs(energies["SVD-DCSD"]-ESVDDCSD_fd_test) < epsilon
 
diff --git a/test/svd_dc_ccsdt.jl b/test/svd_dc_ccsdt.jl
index 95ae3de3..2fcd3bac 100644
--- a/test/svd_dc_ccsdt.jl
+++ b/test/svd_dc_ccsdt.jl
@@ -17,19 +17,20 @@ EDC_CCSDTp_voXL_test = Dict(:combined => -75.97558419740024,
                         :symcombined  => -75.97558355886652,
                         :triples      => -75.97559061683168,
                         :full         => -75.97558355886655)
-
+geometry = basis = nothing
 fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP")
 
 energies = @cc svd-dc-ccsdt 
 @test abs(last_energy(energies)-EDC_CCSDT_test) < epsilon
 @test abs(energies["SVD-DC-CCSDT+"]-EDC_CCSDTp_test) < epsilon
 
-@set cc calc_t3_for_decomposition=true
-energies = @cc svd-dc-ccsdt 
+energies = @cc svd-dc-ccsdt begin 
+  @set cc calc_t3_for_decomposition=true
+end
 @test abs(last_energy(energies)-EDC_CCSDT_useT3_test) < epsilon
 
-@set cc calc_t3_for_decomposition=false project_voXL=true
-energies = @cc svd-dc-ccsdt 
+@set cc project_voXL=true
+energies = @cc svd-dc-ccsdt
 @test abs(last_energy(energies)-EDC_CCSDT_voXL_test[:combined]) < epsilon
 @test abs(energies["SVD-DC-CCSDT+"]-EDC_CCSDTp_voXL_test[:combined]) < epsilon