Computation of some new two-electron Gaussian integrals |
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Authors: | Wim Klopper Robert Röhse |
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Institution: | (1) Minnesota Supercomputer Institute, 1200 Washington Ave. S., 55415 Minneapolis, MN, USA;(2) Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, W-4630 Bochum, Germany |
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Abstract: | Summary The evaluation of a new form of two-electron integrals is required if the interelectronic distancer
12 is used as a variable in then-electron functions of electron correlation methods. The McMurchie-Davidson algorithm for the generation of molecular integrals over Gaussian-type functions is ideally suited to this. The new Gaussian integrals are formed from Hermite integrals overr
12 (rather than 1/r
12) by standard techniques. The Hermite integrals overr
12 itself are generated by a simple procedure with negligible computational effort. The key results are discussed in the context of general recursion formulas.
On leave from: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, W-4630 Bochum, Germany |
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Keywords: | Molecular two-electron integrals r
12 methods Cartesian Gaussians Hermite functions |
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