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Study of the semiempirical HAM/3 MO method

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Abstract

The semiempirical HAM/3 molecular orbital method, recently proposed by Åsbrink and coworkers, is studied. The speed and accuracy are confirmed by computations of vertical ionization potentials of some small molecules, sixteen 22-electron molecules, and the carbazole molecule. The negative comments of de Bruijn are examined and found to be partly valid but generally overcritical. Other aspects of HAM/3 are also discussed.

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  1. Department of Chemistry, University of British Columbia, 2075 Wesbrook Place, V6T 1W5, Vancouver, British Columbia, Canada

    Delano P. Chong

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Chong, D.P. Study of the semiempirical HAM/3 MO method. Theoret. Chim. Acta 51, 55–64 (1979). https://doi.org/10.1007/PL00020749

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