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Perturbation theoretical vs supermolecule calculations on intermolecular interactions

  • Atomic and Molecular Physics
  • Published:
Acta Physica Hungarica

Abstract

Perturbation theoretical and variational supermolecule calculations are performed for some model systems, such as He…He, H2…H2, and water-water dimers. The symmetry adapted second order PT calculations used in this paper are free of basis set superposition error, but the PT results are sensitive to the basis set and may show wrong R→0 asymptotics. Supermolecule calculations can only be compared to the PT results at thelong range, where the latter involve less approximation and are inherently free from BSSE.

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Author notes

  1. P. R. Surján

    Present address: CHINOIN Research Centre, P. O. B. 110, H-1325, Budapest, Hungary

Authors and Affiliations

  1. Department of Chemistry, Memorial University of Newfoundland, A1B 3X7, St. John's, Newfoundland, Canada

    P. R. Surján, P. Császár & R. A. Poirier

  2. Theoretical Chemistry Group, University of Utrecht De Uithof, Utrecht, The Netherlands

    J. -H. Van Lenthe

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  1. P. R. Surján
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  2. P. Császár
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  3. R. A. Poirier
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  4. J. -H. Van Lenthe
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Surján, P.R., Császár, P., Poirier, R.A. et al. Perturbation theoretical vs supermolecule calculations on intermolecular interactions. Acta Physica Hungarica 67, 387–400 (1990). https://doi.org/10.1007/BF03155820

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  • DOI: https://doi.org/10.1007/BF03155820

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