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An efficient ab initio gradient program

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Abstract

An ab initio Hartree-Fock gradient program is described. It is characterized by (1) efficiency of the gradient evaluation, and (2) capability of handling higher angular momentum (d andf) basis functions. The latter are constructed from shifted Cartesian Gaussian p-type primitives. A satisfactory solution is presented for the problems connected with the neglect of small integrals in a gradient program. Methods for increasing the efficiency of the SCF procedure are discussed.

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Authors and Affiliations

  1. Department of General and Inorganic Chemistry, Eötvös L. University, Muzeum körut 6-8, H-1088, Budapest, Hungary

    Péter Pulay

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  1. Péter Pulay
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Pulay, P. An efficient ab initio gradient program. Theoret. Chim. Acta 50, 299–312 (1979). https://doi.org/10.1007/BF00551337

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  • DOI: https://doi.org/10.1007/BF00551337

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