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Numerical integration techniques for quantum chemistry
Authors:J P Daudey  S Diner  R Savinelli
Institution:1. Institut de Biologie Physico-Chimique, Paris
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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