Author Topic: Manualy define DFT-D4 ($disp4) parameters  (Read 148 times)

mradon

  • Jr. Member
  • **
  • Posts: 11
  • Karma: +0/-0
    • Website of Mariusz Radon
Manualy define DFT-D4 ($disp4) parameters
« on: May 13, 2022, 12:51:57 AM »
Dear Turbomole experts:

I am trying to use a relatively new functional LH20t, for which the D4 correction was parametrized (10.1021/acs.jctc.0c00498). This functional is available in Turbomole 7.5.1, but it appears that the dispersion parameters are not available:
           ------------------
           density functional
           ------------------
 Lh20t local hybrid functional

(...)
      -----------------------------------------------------------
     |                   =====================                   |
     |                        D F T - D 4                        |
     |                   =====================                   |
     |                         S. Grimme                         |
     |          Mulliken Center for Theoretical Chemistry        |
     |                    University of Bonn                     |
      -----------------------------------------------------------


========================
 internal module stack:
------------------------
    ridft
    allone
    dftd4
========================

 DFA lh20t unknown
 ridft ended abnormally

The parameters of the D4 model (s8, a1, a2) for this functional are known and they are given in the original paper.

I wonder, is there a way I can manually supply the values for the D4 parameters? (of course without recompiling Turbomole).

Thank you in advance.

Regards,
Mariusz
Mariusz Radon, Ph.D., D.Sc.
Associate Professor
Faculty of Chemistry, Jagiellonian University, Krakow, Poland
E-mail: mradon@chemia.uj.edu.pl (mariusz.radon@uj.edu.pl)
Web: https://tungsten.ch.uj.edu.pl/~mradon
ORCID: https://orcid.org/0000-0002-1901-8521

uwe

  • Global Moderator
  • Hero Member
  • *****
  • Posts: 511
  • Karma: +0/-0
Re: Manualy define DFT-D4 ($disp4) parameters
« Reply #1 on: May 14, 2022, 10:09:43 PM »
Hi,
the official versions do not yet offer the possibility to manually set parameters for D4, I'm afraid.

The developer version does recognize
$disp4 --param <s6> <s8> <a1> <a2>
just as the stand-alone version of DFT-D4.

Thus, this functionality will be available in the next major release later this year (2022).
Regards, Uwe

mradon

  • Jr. Member
  • **
  • Posts: 11
  • Karma: +0/-0
    • Website of Mariusz Radon
Re: Manualy define DFT-D4 ($disp4) parameters
« Reply #2 on: May 16, 2022, 12:30:38 PM »
Dear Uwe:
Good to hear that this functionality will be implemented soon. It is very much needed.

Best wishes,
Mariusz
Mariusz Radon, Ph.D., D.Sc.
Associate Professor
Faculty of Chemistry, Jagiellonian University, Krakow, Poland
E-mail: mradon@chemia.uj.edu.pl (mariusz.radon@uj.edu.pl)
Web: https://tungsten.ch.uj.edu.pl/~mradon
ORCID: https://orcid.org/0000-0002-1901-8521