[CP2K-user] [CP2K:16185] Re: Thermochemistry - molecule/slab complexation Gibbs

[mdsimula...@gmail.com]

Hello all,

I'm going to bump this because I'm interested in calculating 
thermochemistry on a slab material.

Thanks,
Kenny

On Tuesday, October 19, 2021 at 8:26:59 PM UTC-4 mdsimula... at gmail.com 
wrote:

> Hello,
>
> I am calculating the complexation energy of some small fragments 
> complexing with a metal slab.  Is it possible to calculate thermochemistry 
> data for a slab complex?  In the vibrational analysis section, it states 
> that thermochemistry is only valid for gas phase structures:  
> https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html
>
> If more information regarding the system is needed, please let me know.
>
> Cheers,
> Kenny
>

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