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On the number of spin functions in the first order interaction space

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Abstract

A proof is given that in a configuration interaction method the first-order interaction space contains at most only twice as many spin functions as the zeroth-order space. This allows for a dramatic reduction of the size of CI expansion. For most of the high-spin systems only two spin functions for each configuration are needed.

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  1. Włodzisław Duch

    Present address: Instytut Fizyki Uniwersytetu Mikołaja Kopernika, ul. Grudziadzka 5, 87100, Toruń, Poland

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  1. Institut für Astrophysik, Max-Planck-Institute für Physik und Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany

    Włodzisław Duch

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  1. Włodzisław Duch
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Duch, W. On the number of spin functions in the first order interaction space. Theoret. Chim. Acta 67, 263–269 (1985). https://doi.org/10.1007/BF00529297

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  • DOI: https://doi.org/10.1007/BF00529297

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