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On the Evaluation of Boys Functions Using Downward Recursion Relation

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Abstract

A new, simple, and efficient technique is presented for the accurate evaluation of the Boys functions F m (x) (BFs) with integer and noninteger values of m appearing for the calculation of multicenter multielectron molecular integrals in a mixed Gaussian and plane-wave basis set. The extensive test calculations show that the proposed in this work algorithm is the most efficient in practical computations.

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  1. Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey

    B.A. Mamedov

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Mamedov, B. On the Evaluation of Boys Functions Using Downward Recursion Relation. Journal of Mathematical Chemistry 36, 301–306 (2004). https://doi.org/10.1023/B:JOMC.0000044226.49921.f5

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