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Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets

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An Erratum to this article was published on 10 October 2006

Abstract

We report an implementation of an atomic multipole model (up to quadrupole) for calculating the electrostatic properties of molecules based on electron densities derived from MNDO-like NDDO-based semiempirical MO calculations with minimal s,p,d valence basis sets. The results were validated by a comparison of the calculated values of the molecular electrostatic potential with those obtained from fine grain numerical integrations (both with AM1*), B3LYP/6–31G(d) and MP2/6–31G(d). The DFT and ab initio potentials can be reproduced remarkably well (mean unsigned error <2 kcal mol−1 e−1) using simple linear regression equations to correct the AM1* (multipole) results.

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Authors and Affiliations

  1. Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    A.H.C. Horn, Jr-H. Lin & T. Clark

  2. Bioinformatik, Institut für Biochemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Fahrstraße 17, 91054, Erlangen, Germany

    A.H.C. Horn

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  1. A.H.C. Horn
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  2. Jr-H. Lin
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  3. T. Clark
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Correspondence to T. Clark.

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Dedicated to Prof. Karl Jug on the occasion of his 65th birthday

An erratum to this article can be found online at http://dx.doi.org/10.1007/s00214-006-0167-4.

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Horn, A., Lin, JH. & Clark, T. Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets. Theor Chem Acc 114, 159–168 (2005). https://doi.org/10.1007/s00214-005-0657-9

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  • DOI: https://doi.org/10.1007/s00214-005-0657-9

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