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 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 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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299690
Statistics

Document views: 90 File downloads:
  • 1_daul_ete.pdf: 121