[CP2K-user] COSMO Solvation Model

[Matthias Krack]

Hi Dev

the COSMO solvation model is not implemented in CP2K. It is certainly 
possible to implement that model. A first step would be an implementation 
of the COSMO specific cavity surface. Alternatively, you may have a look at 
the SCCS <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html> 
model, another implicit solvent already implemented in CP2K.

Best

Matthias

On Friday, 1 May 2020 16:39:27 UTC+2, Dev Rana wrote:
>
> Hello,
>
> Is there a way to implement COSMO? I can't find a specific function for it.
>
> Best REgards,
> Dev
>
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