17.2 Defining the wavefunction

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, $spin=2*S$ (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).