Next: 32.10.4 The TRANS keyword Up: 32.10 Point group symmetry Previous: 32.10.2 The IRREPS keyword

32.10.3 The COEFFS keyword

COEFFS,i$_1$, i$_2$,...;

The list i$_1$, i$_2$,... specifies which individual CASSCF MOs are antisymmetric with respect to the label operation. If an MO is not otherwise specified, it is assumed to be symmetric under the symmetry operation. This specification may be useful if, for example, the molecule possesses symmetry higher than that exploited in the CASSCF calculation.


P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002