Date of this version of the software: May 12, 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
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. We also recommend to use CM5PAC to calculate CM5 charges because CM5PAC does not experience such a problem.
CM5PAC licenses are available below.
"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:
CM5PAC user or group
Links to Other Pages of Interest:
This document last modified on May 12, 2015