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Multipole expansion of diatomic overlap

1. The method and its application to LiH, Li2 and N2

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Abstract

A systematic extension of Ruedenberg's expansion formula is applied to evaluate two-electron integrals occurring in calculations on molecular structure. Minimum STO basis sets are used for all SCF-calculations within the framework of the MEDO-method (Multipole Expansion of Diatomic Overlap). The errors due to this approximation scheme are almost negligible compared to those introduced by the truncated basis set: LiH, Li2 and N2 are chosen as examples.

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Authors and Affiliations

  1. Institut für Theoretische Chemie und Strahlenchemie der Universität Wien, Währinger Straße 17, A-1090, Wien, Austria

    Othmar Steinhauser & Peter Schuster

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  1. Othmar Steinhauser
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  2. Peter Schuster
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Steinhauser, O., Schuster, P. Multipole expansion of diatomic overlap. Theoret. Chim. Acta 45, 147–156 (1977). https://doi.org/10.1007/BF00552549

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  • DOI: https://doi.org/10.1007/BF00552549

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