Evaluation of two-electron integrals including the factors rk₁₂exp(−γr²₁₂) over Cartesian Gaussian functions
- Weber, Valéry Los Alamos National Laboratory, Los Alamos, USA
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
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28.01.2004
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4791
- DOI 10.1016/S0010-4655(03)00497-1
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299690
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