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On the molecular electrostatic potentials obtained with CNDO and INDO wave functions

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Abstract

Molecular electrostatic potentials computed with CNDO/2 and INDO wave functions are shown to present systematic differences with respect to ab initio potentials in the case of out-of-plane π potentials and in-plane vicinal hetero atoms in planar hetero molecules.

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Authors and Affiliations

  1. Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, 75005, Paris

    C. Giessner-Prettre & Alberte Pullman

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  1. C. Giessner-Prettre
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  2. Alberte Pullman
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Giessner-Prettre, C., Pullman, A. On the molecular electrostatic potentials obtained with CNDO and INDO wave functions. Theoret. Chim. Acta 33, 91–94 (1974). https://doi.org/10.1007/BF00527629

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  • DOI: https://doi.org/10.1007/BF00527629

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