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19.3.1 Defining the state symmetry
The number of electrons and the total symmetry of the wavefunction are specified on the WF
card:
WF,elec,sym,spin
where
- elec
- is the number of electrons
- sym
- is the number of the irreducible representation
- spin
- defines the spin symmetry, spin
(singlet=0, doublet=1,
triplet=2, etc.)
Note that these values take sensible defaults if any or all are not specified
(see section 2.13).
The input directives STATE, WEIGHT, LQUANT, SELECT,
PUNCSF always refer to the state symmetry as defined on the previous
WF card. If such a directive is found before a WF card has been
given, the current state symmetry is assumed, either from a previous
calculation
or from variables [MC]SYMMETRY(1) and [MC]SPIN(1) (if these are
defined). If any of these cards or a WF card is given, the variables
STATE, WEIGHT, LQUANT, SELECT are not used,
and the number of state symmetries defaults to one, regardless of how many
symmetries are specified in variable [MC]SYMMETRY.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000