Zero point Energy correction

Amin amin.jaf... at gmail.com
Thu Apr 6 12:18:13 UTC 2017


Dear Vladimir,

thank you very much.

On Wednesday, April 5, 2017 at 1:28:45 PM UTC+2, Vladimir Rybkin wrote:
>
> Dear Amin,
>
> you need to do the vibrational analysis. 
> RUN_TYPE    VIBRATIONAL_ANALYSIS
>
> And then:
> &VIBRATIONAL_ANALYSIS
>     THERMOCHEMISTRY
> &END
>
> Yours,
>
> Vladimir
>
> среда, 5 апреля 2017 г., 11:51:20 UTC+2 пользователь Amin написал:
>>
>> Hi folks,
>> Is that possible to employ zero point energy corrections by using CP2K?
>>
>
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