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16.2 Defining the wavefunction

The number of electrons and the total symmetry of the wavefunction are specified on the WF card:



is the number of electrons
is the number of the irreducible representation
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). For example, {rhf; wf,sym=N,spin=M} gives the explicit values N for the symmetry and M for the spin of the wave function, but uses the default number of electrons.

Subsections 2018-03-20