One and two electron integrals over Cartesian Gaussian functions
Description:
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 …
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Date:
January 1, 1976
Creator:
McMurchie, L. E. & Davidson, E. R.
Item Type:
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Partner:
UNT Libraries Government Documents Department