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Made small changes and converted the ICOORD options in geometry #36

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Merged
ohearnk merged 1 commit into from
May 19, 2025
Merged

Made small changes and converted the ICOORD options in geometry #36

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14 changes: 8 additions & 6 deletions docs/source/user-manual.rst
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Expand Up @@ -3,7 +3,7 @@ User Manual

QUICK uses a simple text based input file that consists of a line with keywords
followed by an empty line, the molecular coordinates in xyz format, and
potentially point charge information after another empty line. Please see the
potentially external point charge information after another empty line. Please see the
Hands-on Tutorials for details on the input file format.

Feel free to ask questions or start a discussion on the Discussions section of our GitHub page: `https://github.com/merzlab/QUICK/discussions <https://github.com/merzlab/QUICK/discussions>`_.
Expand Down Expand Up @@ -108,9 +108,9 @@ Grimme type dispersion corrections are requested by adding one of the following

**NCYC=Integer** : user defined self-consistent field cycles to turn on incremental Fock build = Integer. Default: 3

**DENSERMS=Float** : user defined density matrix maximum RMS for convergence. Default : 1.0E-6.
**DENSERMS=Float** : user defined density matrix RMS change for convergence. Default : 1.0E-6.

**CUTOFF=Float** : user defined integral cutoff. Default : 1.0E-7.
**CUTOFF=Float** : user defined integral cutoff. This value should be smaller than DENSERMS. Default : 1.0E-7.

**BASISCUTOFF=Float** : user defined cutoff for neglecting insignificant basis functions. Default : 1.0E-6.

Expand Down Expand Up @@ -148,11 +148,13 @@ Grimme type dispersion corrections are requested by adding one of the following

**LOPT** : Use legacy QUICK optimizer instead of DL-FIND.

**GTOL** : User defined maximum RMS value of the gradient vector. Default: 4.5E-4 (using tighter convergence criteria may require tightening SCF convergence, see TIGHTINT keyword)
**GTOL** : User defined convergence criterion for RMS value of the gradient vector. Default: 4.5E-4 (using tighter convergence criteria may require tightening SCF convergence, see TIGHTINT keyword)

**ETOL** : User defined maximum energy change between two consecutive optimization cycles. Default: 1.0E-6
**ETOL** : User defined convergence criterion for maximum energy change between two consecutive optimization cycles. Default: 1.0E-6

**ICOORD=Integer** : User defined coordinate system for DL-Find geometry optimization. Default: 3 (delocalized internal coordinates(DLC)). Other available option is 0 (Cartesian).
**ICOORD=Integer** : User defined coordinate system for DL-Find geometry optimization.
- 3 delocalized internal coordinates(DLC) (*Default*)
- 0 cartesian

**ALLOW_BAD_SCF** : Allow unconverged SCF in geometry optimization. By default, the optimization will not proceed if the SCF fails to converge.

Expand Down