This tutorial illustrates how to run a calculation for a zero-dimensional system (molecule/quantum-dot).
Follow the exercises from the sub-folders in numerical order.
Enter each sub-directory in numerical order, and follow the detailed instructions in each README file.
- 0_cutoff
- Convergence with respect to the kinetic energy cutoff
- 1_cellsize
- Convergence with respect to the cell size (vacuum)
- 2_relax
- Compute the equilibrium bond length in the CO molecule
- 3_binding
- Compute the binding energy of the CO molecule
- Understand how to treat orbital occupation correctly in an open shell, isolated atom
- 3_HomoLumo
- Visualize the HOMO and LUMO of the CO molecule
- Investigate the orbital character as a function of cell size
- 4_LennardJones
- Use a Lennard-Jones like potential to fit the Energy vs Bond length curves
- 4_dissociation
- Investigate the dissociation of the CO molecule and fit to a Morse potential
- 5_project_states
- Project the molecular states onto atomic orbitals
- OLD_0_cellsize
- Run a relax calculation for a molecule and visualize the output using xcrysden
- Plot the electrostatic potential in the cell
- Converge the bond length with the cell size
- Test convergence of other properties with cell size
- OLD_2_relax
- Converge the geometry with the kinetic energy cutoff