[CP2K:5058] Re: Implementing new functionals

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

Hi

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
translated.
Be careful when using this functional in periodic boundary condition.
You have to use the truncated long range exchange.

regards

Juerg

the input section:

    &XC
      &XC_FUNCTIONAL
        &BECKE97
            PARAMETRIZATION  wB97X-V
            SCALE_X 1.0
            SCALE_C 1.0
        &END
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
           EPS_SCHWARZ 1.0E-8 #to be determined
        &END
        &INTERACTION_POTENTIAL
           POTENTIAL_TYPE MIX_CL
           SCALE_COULOMB   0.833
           SCALE_LONGRANGE 0.167
           OMEGA 0.30
        &END
        &MEMORY
          MAX_MEMORY  10  #depends on your computer
        &END
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS 6.0 0.01  #can they be taken as is?
           VERBOSE_OUTPUT
           KERNEL_FILE_NAME ../rVV10_kernel_table.dat
           CUTOFF  80  #to be determined
         &END NON_LOCAL
      &END vdW_POTENTIAL
   &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:
Hello,

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?

Thanks,
August  
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