36.4 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.)


molpro@molpro.net 2018-10-21