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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.  Note that that the SMD solvation model has been implemented in Gaussian 09, so the user does not need GESOL if they use Gaussian 09.


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, please fill out the online license form at the link below.   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
GESOL site license form
Download GESOL

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This document last modified  by Software Manager