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Next: 20.2.6 Additional reference symmetries Up: 20.2 Specifying the wavefunction Previous: 20.2.4 Defining the orbitals   Contents   Index   PDF

20.2.5 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.)

The WF card must be placed after any cards defining the orbital spaces OCC, CORE, CLOSED.

The REF card can be used to define further reference symmetries used for generating the configuration space, see REF.



molpro@molpro.net 2017-12-15