Evaluation of molecular integrals over Gaussian basis functions

摘要: This paper is concerned with the efficient computation of ubiquitous electron repulsion integral in molecular quantum mechanics. Differences and similarities organization existing Gaussian programs are discussed, a new strategy developed. An analysis based on theory orthogonal polynomials yields general formula for basis functions arbitrarily high angular momentum. (ηiηj∥ηkηl) = Σα=1,nIx(uα) Iy(uα) I*z(uα) By computing large block integrals concurrently, same I factors may be used many different integrals. method computationally simple numerically well behaved. It has been incorporated into SCF program HONDO. Preliminary tests indicate that it competitive methods especially highly angularly dependent functions.