[CP2K:8046] Re: thermochemistry
lingsa... at gmail.com
Wed Aug 10 00:52:07 CEST 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.
> 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:
>> 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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