The combinatorics of symmetry adaptation
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A method is developed for obtaining the generating functions for the equivalence classes of orbitals wherein only orbitals within an equivalence class participate in symmetry adaptation. It is shown that using Williamson's combinatorial theorem the generating functions for the symmetry species contained in each equivalence class can be obtained. The method is illustrated with Porphindianion.
Key wordsCombinatorics of symmetry adaptation Williamson's theorem Generation of symmetry species of MOs
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