[CP2K-user] COSMO Solvation Model

[Dev Rana]

Thanks Matthias,

How can I implement the COSMO specific cavity surface?

On Saturday, May 2, 2020 at 4:34:33 PM UTC-4, Matthias Krack wrote:
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200504/c3b1d362/attachment.htm>