[CP2K-user] Gibbs Free Energy for Transition State

[Brandon Meza González]

Hi,

Thank you for the information! 

El miércoles, 8 de enero de 2020, 12:45:45 (UTC-6), Travis escribió:
>
> Hi,
>
> The thermochemical output is only valid for gas phase (i.e., PERIODIC 
> NONE). For crystals, you need to use Phonopy (
> https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation).
>
> -T
>
>
> On Wednesday, January 8, 2020 at 1:33:46 PM UTC-4, Brandon Meza González 
> wrote:
>>
>> Dear, CP2K users,
>>
>> I am trying to obtain THERMOCHEMICAL DATA of optimized structures. The 
>> problem I have is regarding imaginary frequencies. 
>> Reviewing old posts I understand that CP2K gives you:
>>
>> ########################################################
>> VIB|              Gibbs energy correction [kJ/mol]:                      
>>         NaN
>> ########################################################
>>
>> when it find some imaginary frequency. 
>>
>>
>> Also, I have obtained an output line as: 
>>
>> ########################################################
>>  VIB|              Gibbs energy correction [kJ/mol]:                      
>>    Infinity
>> ########################################################
>>
>> Thus, I have two questions:
>>
>> 1. Is CP2K capable to calculate Gibbs energy correction of a nth TS 
>> structure?
>> 2. How could I face my problem with "NaN" and "Infinity" values in my 
>> outputs?
>>
>> I attach the output file with the two problems printed. 
>>
>> Thank you so much for your time
>>
>> Best Regards,
>>
>> Brandon
>>
>
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