Abstract
A unified analytical expression is given for all types of two-center electron-repulsion integrals over Slater-type atomic orbitals. By means of the Neumann expansion of the inverse interelectronic distance (1/r12) in prolate spherical coordinates, Coulomb, hybrid, and exchange integrals are expressed in terms of the function W1‖ m ‖ introduced by Kotani. The present formulation allows a preliminary estimation of the number of terms in the expansion to be retained for a desired accuracy, resulting in a significant saving of computation time and working storage. The method is implemented on a computer for various type atomic orbitals from 1s to 4f with an accuracy of 12 decimal places.
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