MacMolPlt：一款用于GAMESS的图形用户界面。
MacMolPlt: a graphical user interface for GAMESS.
作者信息
Bode B M, Gordon M S
机构信息
Department of Chemistry, Iowa State University, Ames 50011, USA.
出版信息
J Mol Graph Model. 1998 Jun;16(3):133-8, 164. doi: 10.1016/s1093-3263(99)00002-9.
A description of MacMolPlt, a graphical user interface for the General Atomic and Molecular Electronic Structure System, GAMESS, is presented. Major features include an input builder for GAMESS; and display and animation of molecular structure, normal modes of vibration, reaction paths, orbitals, total electron densities, molecular electrostatic potentials, and density differences. The strategy for direct computation of orbital, total electron density, and molecular electrostatic potential surfaces is discussed.
本文介绍了MacMolPlt，它是通用原子和分子电子结构系统GAMESS的图形用户界面。其主要功能包括用于GAMESS的输入构建器；以及分子结构、振动正常模式、反应路径、轨道、总电子密度、分子静电势和密度差的显示与动画展示。文中还讨论了直接计算轨道、总电子密度和分子静电势表面的策略。
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