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A general population analysis preserving the dipole moment

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Abstract

A new and efficient method is proposed for obtaining atomic charges from molecular wave functions, preserving both total charge and dipole moment. The method is independent of the type of wave function (SCF, CI) and does not refer explicitly to the basis set used, nor to integral approximations (e.g. CNDO) applied. The method takes very little time and is better than Mulliken's analysis as a generator of electric potentials.

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Authors and Affiliations

  1. Theoretical Chemistry Group, Laboratory of Chemical Physics, University of Groningen, Nijenborgh 16, 9747, AG, Groningen, The Netherlands

    Bernard T. Thole & Petrus Th. van Duijnen

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  1. Bernard T. Thole
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  2. Petrus Th. van Duijnen
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Thole, B.T., van Duijnen, P.T. A general population analysis preserving the dipole moment. Theoret. Chim. Acta 63, 209–221 (1983). https://doi.org/10.1007/BF00569246

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  • DOI: https://doi.org/10.1007/BF00569246

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