Smith A E, Lindner H J
Institut für Organische Chemie, Technische Hochschule Darmstadt, Germany.
J Comput Aided Mol Des. 1991 Jun;5(3):235-62. doi: 10.1007/BF00124341.
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.
描述了一种用于计算有机分子生成热、分子几何结构和电荷密度分布的π-自洽场/分子力学方法（PIMM）。该方法将π-自洽场分子轨道计算以及Marsilli和Gasteiger的σ-电荷评估程序PEOE与分子力学相结合。给出了所使用的公式和参数。展示了一系列小分子的结果并与实验数据进行了比较。
