43.3 Other wavefunction directives

The definitions of the CASSCF wavefunction may also be specified manually using some or all of the directives:
OCC
Occupied orbitals.
CLOSED
Closed-shell orbitals.
FROZEN
Frozen-core orbitals.
WF
Wavefunction card.
STATE
Number of states for this wavefunction symmetry.
WEIGHT
Weights of states.
For the exact definition of these cards see sections 19.2 and 19.3. These commands may also be used to modify the values defined in VBDUMP. The information given on these cards should correspond to the CI vector saved in the CASSCF calculation. The cards, and their ordering, should therefore coincide with those used in MULTI, except for the WEIGHT cards which may differ. At present, the VB wavefunction must correspond to a well-defined number of electrons and total spin. Other states may be present, but an error condition will occur if non-zero weights are specified for wavefunction symmetries with varying values of elec or spin.

molpro@molpro.net 2018-10-23