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Computation of electron repulsion integrals using the rys quadrature method

✍ Scribed by J. Rys; M. Dupuis; H. F. King

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 301 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040206

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✦ Synopsis

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),

a computational procedure is outlined for efficient evaluation of the two-dimensional integrals Zx, Zy , and I,. Compact recurrence formulas for the integrals make the method particularly fitted to handle highangular-momentum basis functions. The technique has been implemented in the HONDO molecular orbital program.

11. GAUSSIAN QUADRATURE AND TWO-ELECTRON INTEGRALS

It has been known since the early work of Boys that the two-electron integral over primitive

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