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

A E Smith; H J Lindner

doi:10.1007/bf00124341

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

A E Smith·H J Lindner

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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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Chemistry, Organic Electrochemistry Models, Chemical Molecular Conformation Molecular Structure Organic Chemistry Phenomena Software Thermodynamics Journal Article Research Support, Non-U.S. Gov't Review

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A E Smith, H J Lindner. 1991. pi-SCF-molecular mechanics PIMM: formulation, parameters, applications.. https://doi.org/10.1007/bf00124341

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