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| automated_construction_of_atomic_valence_active_spaces [2025/09/03 11:19] – cosmetic doll | automated_construction_of_atomic_valence_active_spaces [2025/09/19 09:14] (current) – [AVAS as independent program] doll |
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| * **''MINAO_BASIS''=//name//** Minimal atomic basis set (default ''MINAO'') The specified basis set should be generally contracted, so that the first CGTOs for each angular momentum correspond to the atomic core and valence orbitals. If non-valence orbitals are requested (e.g. 4d for first-row transition metals) the basis must contain at least two CGTOs of the corresponding angular momentum. In this case the default MINAO would is not sufficient and a larger basis must be specified, e.g., VTZ (or, equivalently, cc-pVTZ). | * **''MINAO_BASIS''=//name//** Minimal atomic basis set (default ''MINAO'') The specified basis set should be generally contracted, so that the first CGTOs for each angular momentum correspond to the atomic core and valence orbitals. If non-valence orbitals are requested (e.g. 4d for first-row transition metals) the basis must contain at least two CGTOs of the corresponding angular momentum. In this case the default MINAO would is not sufficient and a larger basis must be specified, e.g., VTZ (or, equivalently, cc-pVTZ). |
| * **''CORE=''//val//** If ''CORE=1'' core orbitals are included in the projection (default: ''CORE=0'') | * **''CORE=''//val//** If ''CORE=1'' core orbitals are included in the projection (default: ''CORE=0'') |
| * **''OPEN=''//val//** If ''OPEN=1'' closed-shell and open-shell orbitals are included together in the projection (default: ''OPEN=0'' if called from RHF, ''OPEN=1'' if called using the ''AVAS'' command). ''OPEN=1'' will not keep the ROHF energy invariant. | * **''OPEN=''//val//** If ''OPEN=1'' closed-shell and open-shell orbitals are included together in the projection (default: ''OPEN=0'' if called from RHF, ''OPEN=1'' if called using the ''AVAS'' command). ''OPEN=1'' will not keep the open-shell RHF energy invariant. |
| * **''VIRT=''//val//** If ''VIRT=0'' virtual orbitals are not projected (default: ''VIRT=1'') | * **''VIRT=''//val//** If ''VIRT=0'' virtual orbitals are not projected (default: ''VIRT=1'') |
| * **''NELA=''//val//** Number of active electrons. If ''OCC'' and ''CLOSED'' are not given, this determines the number of closed-shell orbitals. | * **''NELA=''//val//** Number of active electrons. If ''OCC'' and ''CLOSED'' are not given, this determines the number of closed-shell orbitals. |