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=== Active === {{{#!wiki Number of active orbitals in each irreps. }}} Example: === actel === {{{#!wiki Number of active electrons in active space. }}} Example: === Symmetry === {{{#!wiki Symmetry of the target state. }}} Example: === Spin === {{{#!wiki Spin multiplicity. 2S+1 }}} Example 1: {{{ Spin 1 # singlet }}} Example 2: {{{ Spin 2 # doublet }}} === Roots === {{{#!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: {{{ Roots 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 }}} === MixCI === {{{#!wiki Four lines should be provided for controlling state average CASSCF calculations with different spin and space symmetries of CAS-CI. Line 1: number for different types of CI. Line 2: spin multiplicity for each type of CI. Line 3: averaged state number for each type of CI. Line 4: irreducible representation number for each type of CI. }}} Example: {{{ MixCI 3 # number for three types of CI. 1 3 5 # singlet, triplet and quintuplet for three types of CI, respectively. 3 1 2 # three, one and two averaged states for three types of CI, respectively, sum of them must be equal to that setting in 'Nroots'. 1 4 3 # first, fourth, third irreducible representation for three types of CI, respectively. }}} Comment: {{{ With keyword 'MixCI' setting, keywords 'spin' and 'symmetry' are useless and can be missing. }}} === guess === {{{#!wiki Initial molecular orbitals reading. }}} Example 1: {{{ Guess hforb # read SCF MOs from scratch file, which is default. }}} Example 2: {{{ Guess mcorb # read CASSCF MOs from scratch file. }}} Example 3: {{{ Guess inporb # read from local files '$Project.inporb', '$Project.casorb', and '$Project.scforb' in turn to find guess MOs. }}} === molden === {{{#!wiki output MCSCF MOs to molden format. }}} Example 1: {{{ molden }}} |
MCSCF
Multi-configurational self consistent field program.
General keywords
Close
- Number of inactive orbitals in each irreps.
Example:
Active
- Number of active orbitals in each irreps.
Example:
actel
- Number of active electrons in active space.
Example:
Symmetry
- Symmetry of the target state.
Example:
Spin
- Spin multiplicity. 2S+1
Example 1:
Spin 1 # singlet
Example 2:
Spin 2 # doublet
Roots
Three lines should be provided. Line 1: Two integrals. The first is number of averaged states and the second number of states calculated in CI. Line 2: which states should be averaged Line 3: weight of states in state-average calcualtion
Example:
Roots 3 4 # 3 states will be averged, 4 states will be calculated 1 2 3 # States 1 2 3 will be averged 1 1 1 # equal weight for each state
MixCI
Four lines should be provided for controlling state average CASSCF calculations with different spin and space symmetries of CAS-CI. Line 1: number for different types of CI. Line 2: spin multiplicity for each type of CI. Line 3: averaged state number for each type of CI. Line 4: irreducible representation number for each type of CI.
Example:
MixCI 3 # number for three types of CI. 1 3 5 # singlet, triplet and quintuplet for three types of CI, respectively. 3 1 2 # three, one and two averaged states for three types of CI, respectively, sum of them must be equal to that setting in 'Nroots'. 1 4 3 # first, fourth, third irreducible representation for three types of CI, respectively.
Comment:
With keyword 'MixCI' setting, keywords 'spin' and 'symmetry' are useless and can be missing.
guess
- Initial molecular orbitals reading.
Example 1:
Guess hforb # read SCF MOs from scratch file, which is default.
Example 2:
Guess mcorb # read CASSCF MOs from scratch file.
Example 3:
Guess inporb # read from local files '$Project.inporb', '$Project.casorb', and '$Project.scforb' in turn to find guess MOs.
molden
- output MCSCF MOs to molden format.
Example 1:
molden