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J Mol Graph Model. 1998 Jun;16(3):133-8, 164.

MacMolPlt: a graphical user interface for GAMESS.

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1
Department of Chemistry, Iowa State University, Ames 50011, USA.

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.

PMID:
10434252
[Indexed for MEDLINE]

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