[CP2K:10289] Grimme Dispersion with SCC DFTB

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue May 8 09:12:20 UTC 2018


does the test (in the regtest directory)



Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Jan-Niclas Luy 
Sent by: cp... at googlegroups.com
Date: 05/08/2018 10:24AM
Subject: Re: [CP2K:10289] Grimme Dispersion with SCC DFTB

Thank you for the reply.

Unfortunately the problem persists.

I added the following line to above input, but the dispersion energy is still zero.

          D3_SCALING  1 1 1

Best regards
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