The maximum overlap symmetry orbital method and the group overlap method

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5 Scopus citations

Abstract

The relationship between the maximum overlap symmetry orbital (MOSO) method and the group overlap method is briefly discussed. It is shown that one of the equations in the MOSO method can become the basic equation in the group overlap method by making use of the simple maximum overlap approximation, and can be regarded as a generalized equation for constructing the covariant basis vectors. The procedure for constructing the generator orbitals can be simplified by use of a generalized eigenvalue equation in the MOSO method, instead of by calculating the transformation coefficients between the basis vectors for the irreducible representations of the SO(3) group and those of the molecular point symmetry group.

Original languageEnglish
Pages (from-to)57-61
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume231
Issue numberC
DOIs
StatePublished - Jun 20 1991

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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