The definitions of the CASSCF wavefunction may also be specified
manually using some or all of the directives:
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.
- Occupied orbitals.
- Closed-shell orbitals.
- Frozen-core orbitals.
- Wavefunction card.
- Number of states for this wavefunction symmetry.
- Weights of states.