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.
ASJC Scopus subject areas
- Computational Mathematics