Molecular symmetry in methods for electron correlation

Eduardo Hollauer, Michel Dupuis

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

This paper is concerned with a procedure to obtain molecular integrals from symmetry unique integrals over atomic orbitals, a step found in many methods dealing with electron correlation in the context of the linear combination of atomic orbitals (LCAO) approach. This "symmetrization" procedure incorporated in the four-index transformation is based on symmetry coupling of the molecular orbitals to create charge distributions followed by an inverse transformation. The method involves the use of Clebsch-Gordan coefficients and works for all point groups, including those with complex representations. It is currently implemented in the HONDO8 computer program. The relationship between this approach and other previously proposed approaches is shown. A formal expression of Pitzer's equal contribution theorem is provided. Timing data related to the computer implementation of the proposed procedure is analyzed.

Original languageEnglish
Pages (from-to)5220-5228
Number of pages9
JournalThe Journal of Chemical Physics
Volume96
Issue number7
DOIs
Publication statusPublished - Jan 1 1992

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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