[CP2K:8046] Re: thermochemistry

S Ling lingsa... at gmail.com
Tue Aug 9 22:52:07 UTC 2016


Please have a look at this:


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.


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
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160809/b9915762/attachment.htm>

More information about the CP2K-user mailing list