[CP2K:5163] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Apr 14 10:50:41 CEST 2014


remember that the grids in CP2K have no connection to the grids
used in other QC codes.
You have to increase the energy cutoff to get better results.
The grids you can set in the KINDS sections are for the GAPW 
method only (for the integration of the one center terms).


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 04/10/2014 09:13PM
Subject: [CP2K:5163] Re: Implementing new functionals

We're going to start by comparing potential energy curves for the argon dimer. In the original computations, Narbe used different integration grids for the local xc functional (250,590) and VV10 (75,302). The only place I know to specify a grid is under the KIND section and there it seems that I can only specify one grid fineness. How would I go about specifying different grids for the two different parts of the functional?

On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:

I would like to implement the ωB97X-V functional as presented in this paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168
I am relatively new to CP2K so I apologize if this is a trivial question, but would someone mind assisting me in implementing this functional?

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