[CP2K:10600] D4 Dispersion Correction in CP2k?

[hut... at chem.uzh.ch]

Hi

AFAIK nobody is working on this implementation. I looked into
it some time ago and decided that it would be a larger project
to get it user-friendly, complete and efficient.
However, there is the possibility that it will come as a side
product of some planed project (for later this year/next year).

best

Juerg
--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "M. Brehm" 
Sent by: cp... at googlegroups.com
Date: 08/02/2018 02:42PM
Subject: [CP2K:10600] D4 Dispersion Correction in CP2k?

Dear all,

recently, Stefan Grimme's group published the "D4" version of their famous dispersion correction, which is, e.g., already implemented in the current TurboMole release. Are there any plans to implement this method in CP2k? If this is the case, is there already an estimate when it might be available?

I am afraid that it will be more involved than D2 or D3, because D4 requires a complete separate tight binding calculation of the system in every step if I understood it correctly...

However, I am sure that this feature will be highly interesting for the CP2k community.

Best regards,
Martin
  
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