[CP2K-user] [CP2K:17366] Implicit solvent simulation

[Lucas Lodeiro]

Hello all,

I want to simulate an heterogeneous system of organic molecules adsorbed on
metal surfaces. Also I need to check different solvents which are the
medium of the organic molecules, and I do not want to simulate the solvent
explicitly. I never compute a calculation with implicit solvent in CP2K or
a PBC code, just in ORCA and Gaussian with CPCM and PCM respectively. So I
need some advice to do it here in CP2K.

I have access to CP2K7.1 and at the moment there is no possibility that
newer versions will be included in the cluster. I read the manual for
version 7.1, and I found two sections which deals with implicit solvent:
CP2K_INPUT/FORCE_EVAL/DFT/SCRF
CP2K_INPUT/FORCE_EVAL/DFT/SCCS

It seems SCCS is better than SCRF, but I am not sure.
Also, for SCCS it is necessary to select the variables one by one for the
solvent... which is so different with respect to ORCA or Gaussian where
they are tabulated. In CP2K, is there a tabulated table or keyword to call
a particular solvent? or conversely, How can I extract the variables from
other programs to use here?

Regards - Lucas Lodeiro

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