MCSCF/CASSCF method implementation
Complete Active Space SCF with optional state-averaging and perturbative corrections. Suitable for: - Near-degenerate electronic states - Bond breaking/formation - Transition metal complexes - Excited states
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(mcscf_options_t), | public | :: | options |
Calculate electronic energy using CASSCF
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(mcscf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Calculate energy gradient using CASSCF
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(mcscf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Calculate energy Hessian using CASSCF
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(mcscf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
type, extends(qc_method_t) :: mcscf_method_t !! MCSCF/CASSCF method implementation !! !! Complete Active Space SCF with optional state-averaging !! and perturbative corrections. Suitable for: !! - Near-degenerate electronic states !! - Bond breaking/formation !! - Transition metal complexes !! - Excited states type(mcscf_options_t) :: options contains procedure :: calc_energy => mcscf_calc_energy procedure :: calc_gradient => mcscf_calc_gradient procedure :: calc_hessian => mcscf_calc_hessian end type mcscf_method_t