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On the simple energy relation between the RHF, UHF and closed-shell SCF methods

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Abstract

The simple energy relation between the RHF and UHF methods are obtained by expanding these orbital sets by the closed-shell orbital with the same geometry of the open-shell systems. The results are also applied to higher spin states.

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Author notes

  1. Kimihiko Hirao

    Present address: College of General Education, Nagoya University, Nagoya, Japan

Authors and Affiliations

  1. College of General Education, Nagoya University, Nagoya, Japan

    Hiroshi Kato

  2. Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto, Japan

    Koichi Yamashita

  3. Department of Chemistry, Shiga University of Medical Science, Otsu, Japan

    Kimihiko Hirao

Authors
  1. Hiroshi Kato
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  2. Koichi Yamashita
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  3. Kimihiko Hirao
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Kato, H., Yamashita, K. & Hirao, K. On the simple energy relation between the RHF, UHF and closed-shell SCF methods. Theoret. Chim. Acta 55, 225–231 (1980). https://doi.org/10.1007/BF00556159

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  • DOI: https://doi.org/10.1007/BF00556159

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