MacMolPlt: A graphical user interface for GAMESS

Brett M. Bode, Mark S. Gordon

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)133-138
Number of pages6
JournalJournal of Molecular Graphics and Modelling
Volume16
Issue number3
DOIs
StatePublished - Dec 1 1998
Externally publishedYes

Fingerprint

graphical user interface
Graphical user interfaces
Molecular structure
Carrier concentration
Electrostatics
electrostatics
Molecular electronics
orbitals
animation
molecular electronics
Surface potential
Animation
Electronic structure
vibration mode
molecular structure
Display devices
electronic structure
electronics

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

Cite this

MacMolPlt : A graphical user interface for GAMESS. / Bode, Brett M.; Gordon, Mark S.

In: Journal of Molecular Graphics and Modelling, Vol. 16, No. 3, 01.12.1998, p. 133-138.

Research output: Contribution to journalArticle

@article{da66fa963c154f6fbda41ec7bf447ac8,
title = "MacMolPlt: A graphical user interface for GAMESS",
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.",
author = "Bode, {Brett M.} and Gordon, {Mark S.}",
year = "1998",
month = "12",
day = "1",
doi = "10.1016/S1093-3263(99)00002-9",
language = "English (US)",
volume = "16",
pages = "133--138",
journal = "Journal of Molecular Graphics and Modelling",
issn = "1093-3263",
publisher = "Elsevier Inc.",
number = "3",

}

TY - JOUR

T1 - MacMolPlt

T2 - A graphical user interface for GAMESS

AU - Bode, Brett M.

AU - Gordon, Mark S.

PY - 1998/12/1

Y1 - 1998/12/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0032216489&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032216489&partnerID=8YFLogxK

U2 - 10.1016/S1093-3263(99)00002-9

DO - 10.1016/S1093-3263(99)00002-9

M3 - Article

C2 - 10434252

AN - SCOPUS:0032216489

VL - 16

SP - 133

EP - 138

JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

SN - 1093-3263

IS - 3

ER -