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 language | English |
|---|---|
| Pages (from-to) | 154-157 |
| Number of pages | 4 |
| Journal | Journal of Computational Chemistry |
| Volume | 4 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 1983 |
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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 journal › Article
}
TY - JOUR
T1 - Computation of electron repulsion integrals using the rys quadrature method
AU - Rys, J.
AU - Dupuis, M.
AU - King, H. F.
PY - 1983
Y1 - 1983
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.
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UR - http://www.scopus.com/inward/citedby.url?scp=84986465499&partnerID=8YFLogxK
U2 - 10.1002/jcc.540040206
DO - 10.1002/jcc.540040206
M3 - Article
VL - 4
SP - 154
EP - 157
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 2
ER -