[CP2K:5031] Implementing new functionals

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

Hi

I checked again and realized that by rearranging the HFX terms
you get the 'MIX_CL' potential type. With the following 
HF section you should get the HFX part of the functional
(parameters Cx and omega). MIX_CL_TRUNC has to be used in periodic systems.

       &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-8
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE MIX_CL (MIX_CL_TRUNC)
          SCALE_COULOMB   1-Cx
          SCALE_LONGRANGE Cx
          OMEGA XXXX
        &END
        &MEMORY
          MAX_MEMORY  10
        &END
        FRACTION 1.00
      &END

Seems that all that is left are the B97 parameters and to hope
that the rVV10 is not changing the performance of the functional.

regards

Juerg

--------------------------------------------------------------
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
---------------------------------------------------------------

-----Jürg Hutter/at/UZH wrote: -----
To: cp... at googlegroups.com
From: Jürg Hutter/at/UZH
Date: 03/05/2014 09:52AM
Subject: Re: [CP2K:5031] Implementing new functionals

Hi

I had a quick look at this functional and it seems to me there
are three non-trivial things to do for the implementation in
CP2K.

1) add a new parametrization to the BECKE97 functional
   follow the lead from other parametrizations
2) add a new potential type in the HF section
   follow the lead from other mixed potential types in the code
3) check if the implemented rVV10 functional can be used instead
   of the original VV10. Only rVV10 is implemented in CP2K

Your input will look something like this:

      &XC
      &XC_FUNCTIONAL
      &BECKE97
        PARAMETRIZATION    XXXXX
        SCALE_X 0.0
        SCALE_C 1.0
      &END PBE
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-3
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE SHORTRANGE-LONGRANGE
          OMEGA 0.11
        &END
        &MEMORY
          MAX_MEMORY  10
        &END
        FRACTION 0.25
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS 6.3 0.0093
           VERBOSE_OUTPUT
           KERNEL_FILE_NAME ../rVV10_kernel_table.dat
           CUTOFF  80
         &END NON_LOCAL
      &END vdW_POTENTIAL
    &END XC


best regards

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: 03/04/2014 09:30PM
Subject: [CP2K:5031] Implementing new functionals

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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