GAMESSPLUS Home Page
Date of this version of the software: July 31, 2021
GAMESSPLUS-v2010-2
Masahiro Higashi, Aleksandr V. Marenich, Ryan M. Olson, Adam C.
Chamberlin, Jingzhi Pu, Casey P. Kelly, Jason D. Thompson, James D.
Xidos, Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Yao-Yuan Chuang,
Patton L. Fast, Benjamin J. Lynch,
Department of Chemistry and Supercomputing Institute, University
of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
Daniel A. Liotard,
Laboratoire de Physico-Chimie Theorique, Universite de Bordeaux
1, 351 Cours de la Liberation, 33405 Talence Cedex, France
Daniel Rinaldi,
Laboratoire de Chimie Theorique, Universite de Nancy 1,
Vandoeuvre-Nancy
54506, France
Jiali Gao, Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University
of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
Abstract
GAMESSPLUS is a module for the incorporation
of charge models, generalized Born solvation models,
electrostatic potential hessians for site-site representation of
electrostatic embedding, QM/MM geometry optimization,
internal-coordinate-constrained Cartesian geometry optimization,
combined QM/MM with the generalized hybrid
orbital (GHO) boundary treatment at the ab initio HF level
(GHO-AIHF) into the GAMESS code. GAMESSPLUS was formerly known as GAMESOL.
GAMESSPLUS adds the following capabilities to GAMESS:
Löwdin partial atomic charges
for gas-phase and liquid-phase calculations
Redistributed Löwdin population analysis (RLPA) partial
atomic
charges for gas-phase and liquid-phase calculations
CM2, CM3, CM4, and CM4M Class IV charges for gas-phase and
liquid-phase
calculations
SM5.42, SM5.43, SM6, SM8, and SM8AD solvation models
The SM8T model for predicting the variation of free energies
of
solvation as a
function of temperature
Combined quantum mechanics molecular mechanics (QM/MM) with
the
generalized hybrid orbital (GHO) boundary treatment
Electrostatically embedded quantum mechanical (EEQM) energy and
its first and second derivatives with respect to coordinates and
electrostatic potentials with
a site-site representation of the QM/MM electrostatic interaction
QM/MM geometry optimization with a site-site representation of
the QM-MM electrostatic interaction
Internal-coordinate-constrained geometry optimization in Cartesian coordinates
by projection operator method
NDDO-SRP method
The B3LYP hybrid density functional theory method using version
III of
the VWN correlation functional
The MPWX hybrid density functional theory method, where X is any
percentage of Hartree-Fock exchange between 0 and 99.9
A utility program for computing solubilities using generalized Born
solvation models is included in the GAMESSPLUS
distribution.
A utility program for computing soil sorption coefficients using
generalized Born solvation models
is also included in the GAMESSPLUS
distribution.
The GHO QM/MM method is available by means of a CHARMM/GAMESSPLUS
combination package for treating the QM sub-system at the ab initio
Hartree-Fock level. For users who do not use the GHO functionality,
only
GAMESS and GAMESSPLUS
are required. For AM/MM calculations with a site-site representation of th electrostatic potential,
th euser also needs to obtain AmberTools from the
AMBER Home Page
in order to make parameter/topology and coordinate files of the total QM/MM system.
To perform the GHO calculations, besides GAMESS
and
GAMESSPLUS, the user needs to separately obtain CHARMM from
Harvard University. The compilation of the CHARMM/GAMESSPLUS
combination package as an integrated executable is supported by a
utility package called CGPLUS.
GAMESSPLUS is written in standard FORTRAN 77 and
uses perl scripts to generate
the executable.
This version of GAMESSPLUS is designed to be
compatible with the April 11, 2008 version of GAMESS
that now permits the use of many additional GGA and meta-GGA
functionals, such as M06. See the manual for more details.
GAMESSPLUS-v2010-2 User Manual
PDF
format
To obtain GAMESS:
The GAMESS package is a licensed code available
from the Gordon research
group at Iowa State University. For further information see the
GAMESS homepage.
Licensing and downloading:
GAMESSPLUS - version 2010-2 is licensed under the Apache License, Version 2.0.
The manual of GAMESSPLUS - version 2010-2 is licensed under CC-BY-4.0.
Publications of results obtained with the GAMESSPLUS - version 2010-2 software should cite the program and/or the article describing the program.
No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.
The use of the GAMESSPLUS - version 2010-2 implies acceptance of the terms of the licenses. The software may be downloaded here.
More: