Recursion formula for electron repulsion integrals over hermite polynomials

摘要

A method for computing electron repulsion integrals over contracted Gaussian functions is described in which intermediate integrals over Hermite polynomials are generated by a "pre-Hermite" recursion (PHR) step before the conversion to regular integrals. This greatly reduces the floating-point operation counts inside the contraction loops, where only simple "scaling"-type operations are required, making the method efficient for contracted Gaussians, particularly of high angular momentum. (C) 2005 Wiley Periodicals, Inc.