Zero point Energy correction

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Amin

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Apr 5, 2017, 5:51:20 AM4/5/17
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Hi folks,
Is that possible to employ zero point energy corrections by using CP2K?

Vladimir Rybkin

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Apr 5, 2017, 7:28:45 AM4/5/17
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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:

Amin

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Apr 6, 2017, 8:18:13 AM4/6/17
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Dear Vladimir,

thank you very much.
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