GAMESOL Home Page
September 18, 2002
GAMESOL-v.3.1
James D. Xidos, Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Jason D. Thompson, Yao-Yuan Chuang,
Patton L. Fast,
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
Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University
of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
Abstract
GAMESOL-v.3.1 is a module for the incorporation of the SM5.42 solvation
model into GAMESS code.
GAMESOL-v.3.1 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 Class IV charges for gas-phase and liquid-phase calculations
CM3 Class IV charges for gas-phase and liquid-phase calculations
Generalized Born electrostatic solvation model using Löwdin, RLPA, CM2, or CM3 partial atomic charges
SM5.42R/HF and SM5.42R/HF solvation models
NDDO-SRP method
Executive
Summary
GAMESOL-v.3.1 Users 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.
Software:
The GAMESOL package is available for downloading (Web access only) at the
University of Minnesota. To obtain GAMESOL from Minnesota, print, fill
out, and sign the license below and fax it to Donald G. Truhlar at 612-626-9390.
You will then receive the password required for downloading by email. GAMESOL
distribution at Minnesota is currently being handled by Software Manager.
Known bug:
There is one known bug in GAMESOL, version 3.1. liquid-phase analytical
gradients of the generalized Born free energy or the SM5.42 free energy
calculated from any unrestricted wave functions are incorrect.
More: