Explicit Formulas for Molecular Integrals over Hermite–Gaussian Functions
- 1 October 1968
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 49 (7) , 3083-3087
- https://doi.org/10.1063/1.1670551
Abstract
A new basis set of functions of the form Hn1[(a)1/2x]Hn2[(a)1/2y]Hn3[(a)1/2z] exp(− ar2) is proposed for molecular calculations. Explicit formulas for overlap, dipole moment, and kinetic-energy integrals as well as nuclear-attraction and electron-repulsion energy integrals are given. Numerical integration is completely avoided. All integrals are analytical functions of parameters, and only two auxiliary functions are required.Keywords
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