thermochemistry

Megha Anand meghaan... at gmail.com
Tue Aug 9 20:44:54 CEST 2016


Dear Alessandro,

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.

Thanks,
Megha Anand
Post-doctoral Associate
Massachusetts Institute of Technology
Cambridge, USA

On Tuesday, April 24, 2012 at 9:53:36 AM UTC-4, mottarello wrote:
>
> Hello 
>  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 
> codes? 
> Thanks 
> Alessandro

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