Computation of electron repulsion integrals using the rys quadrature method
- 1 June 1983
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 4 (2) , 154-157
- https://doi.org/10.1002/jcc.540040206
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), 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.Keywords
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