Evaluation of two-electron integrals including the factors rk₁₂exp(−γr²₁₂) over Cartesian Gaussian functions
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Weber, Valéry
Los Alamos National Laboratory, Los Alamos, USA
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Daul, Claude
Department of Chemistry, University of Fribourg, Switzerland
Published in:
- Computer Physics Communications. - 2004, vol. 158 (1), p. 1-11
English
We present a practical scheme for the evaluation of nonstandard two-electron integrals including the factors rk₁₂exp(−γr²₁₂) which have been appeared recently, where k>=-1 is an integer. The method used throughout this paper is based on the highly efficient Head-Gordon and Pople (HGP) approach of evaluation of electron repulsion integrals (ERI). Thus only straightforward modifications of existing codes that employ HGP or HGP-PRISM scheme are necessary to implement our approach.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/299690
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