meghaan... at gmail.com
Tue Aug 9 18:44:54 UTC 2016
Have you been able to find the answer to your question yet? I have the same
question and I see few posts about using TAMkin for obtaining the
thermochemical data but not sure.
Any leads regarding this will be greatly appreciated.
Massachusetts Institute of Technology
On Tuesday, April 24, 2012 at 9:53:36 AM UTC-4, mottarello wrote:
> I know that in gaussian09, when a frequency analysis is performed you
> obtain also thermochemistry information regarding the thermal
> corrections on the calculated energy (enthalpy, entropy and free
> energy corrections). Does exist a similar tool in cp2k or in external
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