CM5PAC

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Description

CM5PAC is a package to carry out a calculation of CM5 partial atomic charges using Hirshfeld atomic charges from Gaussian 09's output file. The CM5 charges are based on Charge Model 5 (CM5) that yields class IV partial atomic charges by mapping from those obtained by Hirshfeld population analysis of density functional electronic charge distributions. To run a CM5 calculation CM5PAC employs Gaussian 09's output file containing a set of Hirshfeld atomic charges.

Warning: 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 which will be fixed in the next revision of Gaussian. In the meantime, we strongly recommend to use CM5PAC to calculate CM5 charges because CM5PAC does not experience such a problem.

Availability

Version 2013 is available.

License

Free to use, requires citation.

Use

Once a module is loaded, the cm5pac application may be used. As an input, it requires Gaussian 09's output file, where the results of the CM5PAC are also written:

$ module add cm5pac-2013
$ cm5pac G09calc.log

Documentation

http://comp.chem.umn.edu/cm5pac/cm5pac_Manual_v2013.pdf

Program administrator

Tom Rebok (meta@cesnet.cz)

Homepage

http://comp.chem.umn.edu/cm5pac/