One- and two-electron integrals over cartesian gaussian functions

Abstract

A formalism is developed which allows overlap, kinetic energy, potential energy, and electron repulsion integrals over cartesian Gaussian functions to be expressed in a very compact form involving easily computed auxiliary functions. Similar formulas involving the same auxiliary functions are given for the common charge moments, electric-field operators, and spin-interaction operators. Recursion relations are given for the auxiliary functions which make possible the use of Gaussian functions of arbitrarily large angular momentum. An algorithm is described for the computation of electron repulsion integrals.