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π-SCF-Molecular Mechanics PIMM: Formulation, parameters, applications

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Summary

A π-SCF/Molecular Mechanics method (PIMM) for the calculation of heats of formation, molecular geometries and charge density distributions of organic molecules is described. The method combines a π-SCF molecular orbital calculation and the σ-charge evaluation procedure PEOE of Marsilli and Gasteiger with molecular mechanics. The formulas and parameters use are given. A series of results for small molecules is presented and compared with experimental data.

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  1. Institut für Organische Chemie, Technische Hochschule Darmstadt, Petersenstrasse 22, D-6100, Darmstadt, Germany

    Arturo E. Smith & Hans J. Lindner

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  1. Arturo E. Smith
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Smith, A.E., Lindner, H.J. π-SCF-Molecular Mechanics PIMM: Formulation, parameters, applications. J Computer-Aided Mol Des 5, 235–262 (1991). https://doi.org/10.1007/BF00124341

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