Numerical integration techniques for quantum chemistry |
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Authors: | J. P. Daudey S. Diner R. Savinelli |
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Affiliation: | 1. Institut de Biologie Physico-Chimique, Paris
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Abstract: | Korobov theory for multidimensional numerical integration is used to evaluate electronic integrals. This paper shows the important role played by periodization techniques. Singularity (r 12 ?1 ) in the bielectronic six-dimensional integrals is removed through a twofold three-dimensional integration. Results are presented for atomic integrals involving Slater type atomic orbitals. |
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