Evaluation of Molecular Integrals by a Numerical Method

Abstract

Numerical integration in elliptical coordinates is proposed as a convenient method for the computation of most types of two-electron molecular integrals including some types of three- and four-centre integrals, and in some cases, of one-electron two- and three-centre integrals. This method removes a great deal of the burden of analysis and in addition lifts many of the restrictions on the form of the orbitals which are imposed by existing methods.