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A semiempirical model for the two-center repulsion integrals in the NDDO approximation

Abstract

A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO approximation, based on their expansion in terms of multipole-multipole interactions and free from adjustable parameters.

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Dewar, M.J.S., Thiel, W. A semiempirical model for the two-center repulsion integrals in the NDDO approximation. Theoret. Chim. Acta 46, 89–104 (1977). https://doi.org/10.1007/BF00548085

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Key words

  • Two-center repulsion integrals, NDDO approximation