Molecular symmetry in methods for electron correlation

Eduardo Hollauer, Michel Dupuis

Research output: Contribution to journalArticle

19 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
JournalJournal of Chemical Physics
Volume96
Issue number7
Publication statusPublished - 1992

Fingerprint

Point groups
Electron correlations
Charge distribution
Crystal symmetry
Molecular orbitals
Computer program listings
Clebsch-Gordan coefficients
orbitals
symmetry
charge distribution
molecular orbitals
electrons
theorems
time measurement
computer programs

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular symmetry in methods for electron correlation. / Hollauer, Eduardo; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 96, No. 7, 1992, p. 5220-5228.

Research output: Contribution to journalArticle

Hollauer, Eduardo ; Dupuis, Michel. / Molecular symmetry in methods for electron correlation. In: Journal of Chemical Physics. 1992 ; Vol. 96, No. 7. pp. 5220-5228.
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