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Review
. 1991 Jun;5(3):235-62.
doi: 10.1007/BF00124341.

pi-SCF-molecular mechanics PIMM: formulation, parameters, applications

A E Smith  1 , H J Lindner
Affiliations
Review

pi-SCF-molecular mechanics PIMM: formulation, parameters, applications

A E Smith et al. J Comput Aided Mol Des. 1991 Jun.

Abstract

A pi-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 pi-SCF molecular orbital calculation and the sigma-charge evaluation procedure PEOE of Marsilli and Gasteiger with molecular mechanics. The formulas and parameters used are given. A series of results for small molecules is presented and compared with experimental data.

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References

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    1. J Am Chem Soc. 1974 Aug 21;96(17):5319-27 - PubMed
    1. J Mol Biol. 1976 May 15;103(2):227-49 - PubMed

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