MacMolPlt: A graphical user interface for GAMESS
MacMolPlt: A graphical user interface for GAMESS
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DOI：
10.1016/s1093-3263(99)00002-9
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发表时间：
1998-06-01
影响因子：
2.9
通讯作者：
Gordon, MS
中科院分区：
文献类型：
--
作者：
Bode, BM;Gordon, MS
MacMolPlt，通用原子和分子电子结构系统，GAMESS的图形用户界面的描述。主要功能包括GAMESS的艺术输入生成器;以及分子结构、正常振动模式、反应路径、轨道、总电子密度、分子静电势和密度差的显示和动画。讨论了直接计算轨道、总电子密度和分子静电势面的策略。(C)1999年，Elsevier Science Inc.
A description of MacMolPlt, a graphical user interface for the General Atomic and Molecular Electronic Structure System, GAMESS, is presented. Major features include art 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. (C) 1999 by Elsevier Science Inc.