Computation of electron repulsion integrals using the rys quadrature method

J. Rys, M. Dupuis, H. F. King

Research output: Contribution to journalArticle

183 Citations (Scopus)

Abstract

Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials (Rys polynomials), (Formula Presented.) a computational procedure is outlined for efficient evaluation of the two‐dimensional integrals Ix, Iy, and Iz. Compact recurrence formulas for the integrals make the method particularly fitted to handle high‐angular‐momentum basis functions. The technique has been implemented in the HONDO molecular orbital program.

Original languageEnglish
Pages (from-to)154-157
Number of pages4
JournalJournal of Computational Chemistry
Volume4
Issue number2
DOIs
Publication statusPublished - 1983

Fingerprint

Quadrature Method
Polynomials
Electron
Basis Functions
Electrons
Molecular orbitals
Set theory
Numerical Quadrature
Recurrence Formula
Gaussian Function
Orthogonal Polynomials
Polynomial
Evaluate
Evaluation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Computation of electron repulsion integrals using the rys quadrature method. / Rys, J.; Dupuis, M.; King, H. F.

In: Journal of Computational Chemistry, Vol. 4, No. 2, 1983, p. 154-157.

Research output: Contribution to journalArticle

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