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Methods for efficient evaluation of integrals for Gaussian type basis sets

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Abstract

Methods are described that allow for an efficient evaluation of two-electron integrals over contracted Gaussian lobe functions. The improvement in computational speed is achieved by avoiding the computation of integrals that are: 1. sufficiently small on numerical reasons, 2. zero by symmetry, 3. identical to other integrals by symmetry. Examples of the effectiveness of these techniques are included. We also report the timings for a further processing of two-electron integrals in a Hartree Fock and correlation energy computation.

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  1. Institut für Physikalische Chemie der Universität Karlsruhe, Karlsruhe, Germany

    Reinhart Ahlrichs

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  1. Reinhart Ahlrichs
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Ahlrichs, R. Methods for efficient evaluation of integrals for Gaussian type basis sets. Theoret. Chim. Acta 33, 157–167 (1974). https://doi.org/10.1007/BF00526621

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