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Date of this version of the software:   July 31, 2021

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 and Gaussian 16, so the user does not need GESOL if they use Gaussian 09 or Gaussian 16. Because Gaussian calculates surface areas by a different algorithm, SMD calculations in Gaussian and in GESOL will have slight differences.


GESOL version 2008 Users Manual:

PDF format


Licensing and downloading:

GESOL - version 2008 is licensed under the Apache License, Version 2.0.
The manual of GESOL - version 2008 is licensed under CC-BY-4.0.

Publications of results obtained with the GESOL - version 2008 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 GESOL - version 2008 implies acceptance of the terms of the licenses. The software may be downloaded here.

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This document last modified on May 18, 2022  by Software Manager