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Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure

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Abstract

A general MO localization process based on Elementary Jacobi Rotations is described. The procedure is connected with Boys, Ruedenberg and Mezey MO localization algorithms.

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References

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Authors and Affiliations

  1. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000, Gent, Belgium

    Ramon Carbó-Dorca & Patrick Bultinck

  2. Institut de Química Computacional, Universitat de Girona, Girona, 17071, Catalonia, Spain

    Ramon Carbó-Dorca

Authors
  1. Ramon Carbó-Dorca
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  2. Patrick Bultinck
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Correspondence to Ramon Carbó-Dorca.

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Carbó-Dorca, R., Bultinck, P. Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure. J Math Chem 43, 1069–1075 (2008). https://doi.org/10.1007/s10910-007-9242-x

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  • DOI: https://doi.org/10.1007/s10910-007-9242-x

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