TY - JOUR
T1 - MacMolPlt
T2 - A graphical user interface for GAMESS
AU - Bode, Brett M.
AU - Gordon, Mark S.
N1 - Funding Information:
The development of MacMolPlt has been supported by grants from the National Science Foundation (CHE-9633480), the Department of Defense CHSSI program, Iowa State University in the form of a Department of Education GAANN fellowship awarded to B.M.B., and Apple Computer, Inc., which provided a computer for code development.
PY - 1998
Y1 - 1998
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
SN - 1093-3263
VL - 16
SP - 133
EP - 138
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
IS - 3
ER -