| Literature DB >> 10434252 |
Abstract
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.Mesh：
Year: 1998 PMID： 10434252 DOI： 10.1016/s1093-3263(99)00002-9
Source DB: PubMed Journal: J Mol Graph Model ISSN： 1093-3263 Impact factor: 2.518