Journal article

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 A. Department of Chemistry, University of Fribourg, Switzerland
    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 r<sup>k</sup>₁₂exp(−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... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/299690