EVALUATION OF SCREENED NUCLEAR ATTRACTION AND ELECTRON REPULSION MOLECULAR INTEGRALS OVER GAUSSIAN-BASIS FUNCTIONS

Analytical solutions to the Yukawa-like screened Coulomb nuclear attra ction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over G aussian basis functions, are derived and cast into a practical closed form, suitable to interface with modem codes for the calculation of mo lecular electronic structure. (C) 1997 John Wiley & Sons, Inc.