[CP2K:5058] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 12 09:06:21 UTC 2014


attached are the files with the new parameters. I hope you have
an independent source for testing. The rVV10 is slightly different
from the VV10 and I don't know exactly how the parameters should be
Be careful when using this functional in periodic boundary condition.
You have to use the truncated long range exchange.



the input section:

            PARAMETRIZATION  wB97X-V
            SCALE_X 1.0
            SCALE_C 1.0
           EPS_SCHWARZ 1.0E-8 #to be determined
           SCALE_COULOMB   0.833
           SCALE_LONGRANGE 0.167
           OMEGA 0.30
          MAX_MEMORY  10  #depends on your computer
           TYPE RVV10
           PARAMETERS 6.0 0.01  #can they be taken as is?
           KERNEL_FILE_NAME ../rVV10_kernel_table.dat
           CUTOFF  80  #to be determined
         &END NON_LOCAL
   &END XC
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: 03/11/2014 07:41PM
Subject: [CP2K:5058] Re: Implementing new functionals

Thanks for the help, but I am still confused about how to add a new parameterization for the BECKE97 functional. You said I am supposed to follow the lead from other parameterizations, so I assume that means I should look at the files where the functional is parameterized and base it off of those. However I am not sure where to find these files and how to make sure that once I have created the new parameterization file the input file can recognize it. Can I specify a file path after PARAMETERIZATION?

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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