density-dependent energy correction (DFT-dDsC) dispersion models in CP2K

[Vyacheslav Bryantsev]

Dear All,

I am writing to check if the density-dependent energy correction (DFT-dDsC) dispersion models (references are below) are or will be available in CP2K?

Thank you,

Slava

1. S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).
2. S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).

[Jürg Hutter]

Hi

no such models are available in CP2K. I'm also not aware of any project to implement
such features.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Vyacheslav Bryantsev <vyacheslav...@gmail.com>
Sent: Wednesday, August 16, 2023 12:05 AM
To: cp2k
Subject: [CP2K:19198] density-dependent energy correction (DFT-dDsC) dispersion models in CP2K

Dear All,

I am writing to check if the density-dependent energy correction (DFT-dDsC) dispersion models (references are below) are or will be available in CP2K?

Thank you,
Slava

1. S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).<https://doi.org/10.1063/1.3545985>
2. S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).<https://doi.org/10.1021/ct200602x>

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