Computation of electron repulsion integrals using the rys quadrature method

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

doi:10.1002/jcc.540040206

Computation of electron repulsion integrals using the rys quadrature method

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

186 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 I_x, I_y, and I_z. 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 language	English
Pages (from-to)	154-157
Number of pages	4
Journal	Journal of Computational Chemistry
Volume	4
Issue number	2
DOIs	https://doi.org/10.1002/jcc.540040206
Publication status	Published - 1983

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ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

Cite this

Rys, J., Dupuis, M., & King, H. F. (1983). Computation of electron repulsion integrals using the rys quadrature method. Journal of Computational Chemistry, 4(2), 154-157. https://doi.org/10.1002/jcc.540040206

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10.1002/jcc.540040206