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43.10.3 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.


molpro@molpro.net 2017-12-10