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?
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170406/0063791f/attachment.htm>
More information about the CP2K-user
mailing list