On the identification of symmetry-forbidden spin subspaces for configurations employing nonorthogonal orbitals

摘要

The implications of orbital symmetry for a configuration's spin function are considered from the fairly general viewpoint required for multiconfiguration wave functions employing nonorthogonal orbitals. A general procedure is derived for the imposition of the spin constraints that may be necessary to ensure a given configuration, or a set of configurations as a whole, exhibit required symmetry properties, thus preventing symmetry contamination of the overall electronic wave function. (C) 2000 John Wiley & Sons, Inc. [References: 15]