[CP2K:8046] Re: thermochemistry

S Ling lingsa... at gmail.com
Wed Aug 10 00:52:07 CEST 2016


Hi

Please have a look at this:

https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#THERMOCHEMISTRY

Note this is only valid for molecules in the gas phase, i.e. you cannot use
this keyword/option to calculate thermochemical data of crystals.

SL


On 9 August 2016 at 19:44, Megha Anand <meghaan... at gmail.com> wrote:

> 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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