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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.)
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000