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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$=2S$ (singlet=0, doublet=1, triplet=2, etc.)
Note that these values take sensible defaults if any or all are not specified (see section 4.8).

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, an error occurs. If any of these cards and 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.



molpro@molpro.net 2017-12-11