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43.10.1 Symmetry operations

SYMELM,label,sign;

Initiates the definition of a symmetry operation referred to by label (any three characters). sign can be + or $-$; it specifies whether the total wavefunction is symmetric or antisymmetric under this operation, respectively. A value for sign is not always necessary but, if provided, constraints will be put on the structure coefficients to ensure that the wavefunction has the correct overall symmetry (note that the configuration list must be closed under the orbital permutation induced by label for this to be possible).

The operator is defined in terms of its action on the active MOs as specified by one or more of the keywords IRREPS, COEFFS, or TRANS (any other keyword will terminate the definition of this symmetry operator). If no further keyword is supplied, the identity is assumed for label. The alternative format SYMELM,label,sign;key-1,...;key-2,...;...may also be used.


molpro@molpro.net 2017-12-17