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

SUNY Buffalo
Harvard College Observatory

Research output: Contribution to journal › Article › peer-review

238 Scopus citations

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
State	Published - 1983

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10.1002/jcc.540040206

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title = "Computation of electron repulsion integrals using the rys quadrature method",

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.",

author = "J. Rys and M. Dupuis and King, \{H. F.\}",

year = "1983",

doi = "10.1002/jcc.540040206",

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AU - Rys, J.

AU - Dupuis, M.

AU - King, H. F.

PY - 1983

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N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84986465499

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DO - 10.1002/jcc.540040206

M3 - Article

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VL - 4

SP - 154

EP - 157

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JF - Journal of Computational Chemistry

IS - 2

ER -

Computation of electron repulsion integrals using the rys quadrature method

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