pi-SCF-molecular mechanics PIMM: formulation, parameters, applications.
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.
Smith
A E
AE
Institut für Organische Chemie, Technische Hochschule Darmstadt, Germany.
Lindner
H J
HJ
D002625:Chemistry, Organic; D004563:Electrochemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D055601:Organic Chemistry Phenomena; D012984:Software; D013816:Thermodynamics