Revision of the HAM/3 Method for Degenerate Eigenstates

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  • Narita Susumu
    <I>Department of Chemistry, Faculty of Textile Science and Technology</I>
  • Shibuya Tai-ichi
    <I>Department of Chemistry, Faculty of Textile Science and Technology</I>
  • Takahata Yuji
    <I>Instituto de Quimica, Universidade Estadual de Campinas</I>

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Abstract

The semi-empirical MO method HAM/3 developed by Lindholm and coworkers is known to have a defect that it gives split energies for the degenerate eigenstates. We propose a group-theoretical way to remedy the defect of the HAM/3 method.

Journal

  • JCPE Journal

    JCPE Journal 11 (3), 161-164, 1999

    Society of Computer Chemistry, Japan

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