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Numerical integration techniques for quantum chemistry

The role of periodization in the calculation of electronic integrals

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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 −112 ) 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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Authors and Affiliations

  1. Institut de Biologie Physico-Chimique, Paris

    J. P. Daudey, S. Diner & R. Savinelli

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  1. J. P. Daudey
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  2. S. Diner
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  3. R. Savinelli
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Daudey, J.P., Diner, S. & Savinelli, R. Numerical integration techniques for quantum chemistry. Theoret. Chim. Acta 37, 275–283 (1975). https://doi.org/10.1007/BF01028397

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