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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U2 - 10.1002/jcc.540040206
DO - 10.1002/jcc.540040206
M3 - Article
AN - SCOPUS:84986465499
VL - 4
SP - 154
EP - 157
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 2
ER -