[CP2K-user] [CP2K:16203] SCCS with DFTB

[Krack Matthias (PSI)]

Hi Matteo

The SCCS model is not implemented with/for the DFTB method.

Matthias

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von Matteo Signorile
Gesendet: Mittwoch, 10. November 2021 10:08
An: cp2k <cp2k at googlegroups.com>
Betreff: [CP2K:16203] SCCS with DFTB

Hi,
I was attempting to use SCCS (parameters from https://doi.org/10.1063/1.3676407) implicit solvation in my periodic DFTB calculation (the structural model is a zeolite, i.e. a nanoporous silicate).
Everything seems to work fine, apart the solvation energy is systematically 0.
I have tried also on non periodic system (single water molecule in a box) and the result is the same.
I attach the input I'm using, is there something wrong I'm not able to spot?
Thanks in advance fro your help

Matteo

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