[CP2K-user] [CP2K:10850] Re: Becke-Johnson damping function - DFT-D3

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Oct 16 07:51:08 UTC 2018


the parameters in CP2K are the same as given in this paper:



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: "Stanislav Šimko" 
Sent by: cp... at googlegroups.com
Date: 10/16/2018 09:38AM
Subject: [CP2K:10850] Re: Becke-Johnson damping function - DFT-D3

Hello all,

while running some tests I found out that I can get no reference for Becke Johnson parameters for B97-3c. Also, the numbers in the source code for this functional seem a bit suspicious to me. The reference links of Bonn Universitat has already changed to https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/functionalsbj and B97-3c nor such numbers can not be found there. Is there some other reference/test that I miss?
Thank you.
Kind regards,

On Friday, January 11, 2013 at 1:50:24 PM UTC+1, Sandeep Kumar Reddy wrote:
Dear all,
              Is it possible to use Becke-Johnson function (DFT-D3) in cp2k ? (vanderWaals interaction)? If so, which keywords should i use?


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