[CP2K-user] [CP2K:17371] Implicit solvent simulation

[Krack Matthias (PSI)]

Hi Lucas

SCRF allows only for a solute within a sphere which is not well suited for organic molecules adsorbed on a metal surface. SCCS could be applicable, but it might be difficult to get it converged for such systems. SCCS is not implemented for k points. In a first step, SCCS requires only the (experimental) dielectric constant of the solvent as an input. Alpha, beta and gamma are rather (semi-)empirical parameters retrieved somehow from experiments or other models. Alternatively, you can try the Environ plugin for QE<http://www.quantum-environ.org/>.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Lucas Lodeiro <elunicolomo at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 25 July 2022 at 06:27
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17366] Implicit solvent simulation

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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