A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Authors

  • Dieter Ghillemijn,

    1. Department of Inorganic and Physical Chemistry, Ghent University Krijgslaan 281 (S3), 9000 Gent, Belgium
    2. Members of the Ghent-Brussels Quantum Chemistry and Molecular Modeling Alliance
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  • Patrick Bultinck,

    Corresponding author
    1. Department of Inorganic and Physical Chemistry, Ghent University Krijgslaan 281 (S3), 9000 Gent, Belgium
    2. Members of the Ghent-Brussels Quantum Chemistry and Molecular Modeling Alliance
    • Department of Inorganic and Physical Chemistry, Ghent University Krijgslaan 281 (S3), 9000 Gent, Belgium
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  • Dimitri Van Neck,

    1. Members of the Ghent-Brussels Quantum Chemistry and Molecular Modeling Alliance
    2. Center for Molecular Modeling, Ghent University Technologiepark 903, 9052 Zwijnaarde, Belgium
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  • Paul W. Ayers

    1. Department of Chemistry, McMaster University Hamilton, Ontario, Canada L8S 4M1
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Abstract

Based on the so-called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld-I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly that the promolecular densities integrate to the same number of electrons as the AIM densities. This new weight function leads to a new iterative AIM scheme, and the resulting operative scheme is examined and discussed. The final results indicate that the newly proposed method does not perform as well as the Hirshfeld-I method.

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