Explicit Formulas for Molecular Integrals over HermiteGaussian Functions
Abstract
A new basis set of functions of the form H_{n1}[(a)^{1/2}x]H_{n2}[(a)^{1/2}y]H_{n3}[(a)^{1/2}z] exp( ar^{2}) is proposed for molecular calculations. Explicit formulas for overlap, dipole moment, and kineticenergy integrals as well as nuclearattraction and electronrepulsion energy integrals are given. Numerical integration is completely avoided. All integrals are analytical functions of parameters, and only two auxiliary functions are required.
 Publication:

Journal of Chemical Physics
 Pub Date:
 October 1968
 DOI:
 10.1063/1.1670551
 Bibcode:
 1968JChPh..49.3083Z