EFFICIENT EVALUATION OF MOLECULAR INTEGRALS OVER S,P,D,F GAUSSIAN-BASIS SETS

A strategy for an efficient evaluation of molecular integrals involving gaussian functions of high angular momentum is reported. Original algorithms and computational methods are discussed, which have been incorporated into the integral part of the molecular SCF program system ASTERIX. The recent extension of this program to the computation of molecular integrals ovber basis sets involving f-type orbitals is stressed. Illustrative execution times are reported for significantly large basis sets. © 1979.