Zero point Energy correction

[Vladimir Rybkin]

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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