[CP2K:10349] Dispersion correction for semi-empirical methods (PM6)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 31 09:24:00 UTC 2018


have a look at 



It activates a Grimme D3 calculation for SE Hamiltonians.


Juerg Hutter
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: 05/29/2018 05:17PM
Subject: [CP2K:10349] Dispersion correction for semi-empirical methods (PM6)

Dear developers,

I would like to test the applicability of semi-empirical methods for fast structure screening. I see that PM6 is implemented in CP2K.
In addition, some form of dispersion correction is often necessary for larger systems. Is it possible to use the D3 method by Grimme in conjunction with semi-empirical methods like PM6?

Considering that S. Grimme has already determined the parameters I would assume that supplying them to the input of CP2K would not be too difficult.

see for reference the SI of https://doi.org/10.1002/chem.201200497

Is there a way to do this similar to DFTB or with the VDW_POTENTIAL key?

Best regards
Jan-Niclas Luy
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