|
⇤ ← Revision 1 as of 2018-03-27 14:13:47
Size: 352
Comment:
|
Size: 1121
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 19: | Line 19: |
=== Active === {{{#!wiki Number of active orbitals in each irreps. }}} Example: === actel === {{{#!wiki Number of active electrons in active space. }}} Example: === Symmetry === {{{#!wiki Irreps of target state. }}} Example: === Spin === {{{#!wiki Spin multiplicity. 2S+1 }}} Example: === Nroots === {{{#!wiki Three lines should be provided. Line 1: Two integrals. The first is number of averaged states and the second number of states calculated in CI. Line 2: which states should be averaged Line 3: weight of states in state-average calcualtion }}} Example: {{ Nroots 3 4 # 3 states will be averged, 4 states will be calculated 1 2 3 # States 1 2 3 will be averged 1 1 1 # equal weight for each state }} |
MCSCF
Multi-configurational self consistent field program.
General keywords
Inactive
- Number of inactive orbitals in each irreps.
Example:
Active
- Number of active orbitals in each irreps.
Example:
actel
- Number of active electrons in active space.
Example:
Symmetry
- Irreps of target state.
Example:
Spin
- Spin multiplicity. 2S+1
Example:
Nroots
Three lines should be provided. Line 1: Two integrals. The first is number of averaged states and the second number of states calculated in CI. Line 2: which states should be averaged Line 3: weight of states in state-average calcualtion
Example: {{ Nroots 3 4 # 3 states will be averged, 4 states will be calculated 1 2 3 # States 1 2 3 will be averged 1 1 1 # equal weight for each state }}