Symmetry-adapted HAM/3 method and its application to some symmetric molecules

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Narita Susumu; Shibuya Tai-ichi; Fujiwara Fred Y.; Takahata Yuji;
(2004)

The semiempirical HAM/3 method developed by Lindholm and coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states. We have recently proposed a group-theoretical approach to remedy the internally broken sym... View more
  • References (13)
    13 references, page 1 of 2

    1. Åsbrink, L.; Fridh, C.; Lindholm, E.; Chem. Phys. Lett. 1977, 52, 63; ibid. 1977, 52, 69; ibid. 1977, 52, 72; Åsbrink, L.; Fridh, C.; Lindholm, E.; de Bruijn, S.; ibid. 1979, 66, 411.

    2. Takahata, Y.; Chong, D.P.; J. Braz. Chem. Soc. 2004, 15, 282.

    3. Costa, M.C.A.; Takahata, Y.; J. Braz. Chem. Soc. 2002, 13, 806.

    4. Costa, M.C.A.; Gaudio, A.C.; Takahata, Y.; J. Mol. Struct. (Theochem) 2003, 664, 171

    5. Åsbrink, L.; Fridh, C.; Lindholm, E.; Chem. Phys. 1978, 27, 159; ibid. 1978, 27, 169.

    6. Lindholm, E.; Bieri, G.; Åsbrink, L.; Fridh, C.; Int. J. Quantum Chem. 1978, 14, 737; Åsbrink, L.; Fridh, C.; Lindholm, E.; J. Electron Spectr. Related Phenom. 1979, 16, 65; Åsbrink, L.; Fridh, C.; Lindholm, E.; Chong, D.P.; Chem. Phys. 1979, 43, 189.

    7. Chong, D.P.; Theoret. Chim. Acta 1979, 51, 55; Can. J. Chem. 1980, 58, 1687.

    8. Takahata, Y.; Int. J. Quantum Chem. 1986, 30, 453; ibid.; J. Mol. Struct. (Theochem) 1993, 283, 289; ibid. 1995, 335, 229.

    9. Takahata, Y.; Hara, T.; Narita, S.; Shibuya, T.; J. Mol. Struct. (Theochem) 1998, 431, 219.

    10. Takaoka, K.; Maeda,S.; Miura,H.; Otsuka,T.; Endo, K.; Chong, D.P.; Bull. Chem. Soc. Jpn. 2000, 73, 43.

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