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An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces

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Abstract

The “functional” counterpoise method, proposed by Boys and Bernardi [1], is applied to the theoretical prediction of hydrogen bonding potential surfaces, using a minimal basis to represent the atomic orbitals (STO-3G). Using this method, with a systematically chosen “correction factor”, one can compute potential surfaces with an STO-3G basis as accurately as with a much more flexible atomic basis.

Zusammenfassung

Die „funktionale“ Ausgleichsmethode, von Boys and Bernardi [1] vorgeschlagen, wird zur theoretischen Vorhersage der Potentialflächen von Wasserstoff-Bindungen benutzt. Dabei werden die Atomorbitale durch einen minimalen Basissatz (STO-3 G) dargestellt. Indem man diese Methode mit einem systematisch ausgewählten „Korrekturfaktor“ benutzt, kann man Potentialflächen mit einer STO-3 G Basis ebenso gut wie sonst nur mit einem sehr viel flexibleren Atombasissatz berechnen.

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Authors and Affiliations

  1. Department of Inorganic Chemistry, Helsinki University of Technology, Otaniemi, Helsinki, Finnland

    Allan Johansson

  2. Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, 94122, San Francisco, California

    Peter Kollman

  3. Information Systems Design, 7817, Oakport Avenue, Oakland, California

    Steve Rothenberg

Authors
  1. Allan Johansson
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  2. Peter Kollman
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  3. Steve Rothenberg
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Johansson, A., Kollman, P. & Rothenberg, S. An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces. Theoret. Chim. Acta 29, 167–172 (1973). https://doi.org/10.1007/BF00529439

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  • DOI: https://doi.org/10.1007/BF00529439

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