[CP2K-user] [CP2K:13242] Re: COSMO Solvation Model

Krack Matthias (PSI) matthi... at psi.ch
Tue May 5 07:27:00 UTC 2020

Hi Dev

That’s beyond the scope of this list. Get familiar with the CP2K code and the COSMO model. Existing implementations of COSMO in other codes might give hints.


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Dev Rana
Sent: Dienstag, 5. Mai 2020 02:38
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13242] Re: COSMO Solvation Model

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.



On Friday, 1 May 2020 16:39:27 UTC+2, Dev Rana wrote:

Is there a way to implement COSMO? I can't find a specific function for it.

Best REgards,
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