CM5PAC Homepage

Date of this version of the software:   May 12, 2015

CM5PAC version 2015

Kaining Duanmu, Bo Wang, Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA


Abstract:

CM5PAC is a package containing a Fortran program along with a bash shell script to carry out a calculation of CM5 or CM5M partial atomic charges for molecules or periodic systems using Hirshfeld atomic charges. The CM5 and CM5M charges yield class IV partial atomic charges by mapping from those obtained by Hirshfeld population analysis of density functional electronic charge distributions. To run CM5PAC the user needs to have a program that can calculate Hirshfeld atomic charges, for example, Gaussian 09 (Revisions A or later), BAND, or chargemol.

Note that CM5 charges can be computed along with Hirshfeld charges using Revision D.01 of Gaussian 09 without CM5PAC but such calculations may produce wrong CM5 charges in certain cases due to a bug. This bug is fixed in Revision E of Gaussian 09 and Gaussian 16.

CM5PAC licenses are available below.  

Useful references:

"Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases," A. V. Marenich, S. V. Jerome, C. J. Cramer, and D. G. Truhlar,Journal of Chemical Theory and Computation 8, 527-541(2012).

"Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes," B. Wang, S. L. Li, and D. G. Truhlar, Journal of Chemical Theory and Computation, 10, 5640-5650(2014)


CM5PAC version 2015 Users Manual:

PDF format


Licensing and downloading:

CM5PAC - version 2015 is licensed under the Apache License, Version 2.0.
The manual of CM5PAC - version 2015 is licensed under CC-BY-4.0.

Publications of results obtained with the CM5PAC - version 2015 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 CM5PAC - version 2015 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