Faculté des sciences

Evaluation of two-electron integrals including the factors rk₁₂exp(−γr²₁₂) over Cartesian Gaussian functions

Weber, Valéry ; Daul, Claude A.

In: Computer Physics Communications, 2004, vol. 158 (1), p. 1-11

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... Plus

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    Summary
    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.