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.
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On leave from: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, W-4630 Bochum, Germany
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Klopper, W., Röhse, R. Computation of some new two-electron Gaussian integrals. Theoret. Chim. Acta 83, 441–453 (1992). https://doi.org/10.1007/BF01113067
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DOI: https://doi.org/10.1007/BF01113067