GESOL Homepage
Date of this version of the software: November 23, 2008
GESOL
version 2008
Aleksandr V. Marenich, Gregory D. Hawkins,
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
Daniel A. Liotard,
Laboratoire de Physico-Chimie Theorique
Universite de Bordeaux I 33405 Talence, France
Christopher J. Cramer and Donald G. Truhlar
Department of Chemistry
University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
Abstract:
GESOL is a set of Fortran
subroutines
and C-Shell scripts that carries out liquid-phase electronic structure
calculations
using a charge-density (D) based solvation model (SM) called the SMD
model. The SMD model in GESOL
is based on the Polarizable Continuum Model (PCM) of the Gaussian
03 electronic structure package
for the bulk electrostatic component of the solvation free energy and
on the
Analytical Surface Area (ASA) algorithm (originally developed for the AMSOL program, but also contained in
full in the GESOL program) for the
first-solvation-shell component. To run
an SMD calculation GESOL employs the External
option of Gaussian 03. It
requires the
user to have a Gaussian 03 executable
(Revisions D or later) installed. It
does not require Gaussian 03 source
code, nor does it make any modifications to Gaussian
03 code. Gaussian 03
licenses are available from Gaussian, Inc., and GESOL
licenses are available from the University of Minnesota. Gaussian, Inc.
has indicated that the SMD solvation model, currently in GESOL, will be
available as part of the next released version of Gaussian.
GESOL version
2008 Users Manual:
PDF
format
Software:
The GESOL package is
available for
downloading (Web access only) at the
University of Minnesota. To obtain GESOL from Minnesota, print, fill
out, and sign the license below and either fax it to Donald G. Truhlar at
612-626-9390 or scan it and send it as an e-mail attachment to
software@comp.chem.umn.edu.
You will then receive the password required for
downloading by email.
GESOL distribution at
Minnesota is currently being handled by Software Manager.
GESOL user or group
license form
Download GESOL
More:
Links to Other Pages of Interest:
This document last modified Thursday, 09-Apr-2009 11:10:52 CDT
by Software
Manager