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Extension of the local-spin-density exchange-correlation approximation to multiplet states

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Summary

We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.

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Authors and Affiliations

  1. Department of Chemistry, Queen's University, K7L 3N6, Kingston, Ontario, Canada

    A. D. Becke

  2. Laboratoire Dynamique des Interactions Moleculaires (C.N.R.S.), Université Pierre et Marie Curie, 4, Place Jussieu, Paris, France

    A. Savin

  3. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569, Stuttgart, Germany

    H. Stoll

Authors
  1. A. D. Becke
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  2. A. Savin
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  3. H. Stoll
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Becke, A.D., Savin, A. & Stoll, H. Extension of the local-spin-density exchange-correlation approximation to multiplet states. Theoret. Chim. Acta 91, 147–156 (1995). https://doi.org/10.1007/BF01114982

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  • DOI: https://doi.org/10.1007/BF01114982

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