Evaluation of molecular integrals over Gaussian basis functions

Michel Dupuis, John Rys, Harry F. King

Research output: Contribution to journalArticle

700 Citations (Scopus)

Abstract

This paper is concerned with the efficient computation of the ubiquitous electron repulsion integral in molecular quantum mechanics. Differences and similarities in organization of existing Gaussian integral programs are discussed, and a new strategy is developed. An analysis based on the theory of orthogonal polynomials yields a general formula for basis functions of arbitrarily high angular momentum. (ηiηj∥ηkηl) = Σα=1,nIx(uα)I y(uα)Iz*(uα). By computing a large block of integrals concurrently, the same I factors may be used for many different integrals. This method is computationally simple and numerically well behaved. It has been incorporated into a new molecular SCF program HONDO. Preliminary tests indicate that it is competitive with existing methods especially for highly angularly dependent functions.

Original languageEnglish
Pages (from-to)111-116
Number of pages6
JournalJournal of Chemical Physics
Volume65
Issue number1
Publication statusPublished - 1976

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evaluation
Angular momentum
Quantum theory
Polynomials
Nix
Electrons
self consistent fields
quantum mechanics
polynomials
angular momentum
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Evaluation of molecular integrals over Gaussian basis functions. / Dupuis, Michel; Rys, John; King, Harry F.

In: Journal of Chemical Physics, Vol. 65, No. 1, 1976, p. 111-116.

Research output: Contribution to journalArticle

Dupuis, Michel ; Rys, John ; King, Harry F. / Evaluation of molecular integrals over Gaussian basis functions. In: Journal of Chemical Physics. 1976 ; Vol. 65, No. 1. pp. 111-116.
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