TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: mradon on May 13, 2022, 12:51:57 AM

Title: Manualy define DFT-D4 ($disp4) parameters
Post by: mradon 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

Title: Re: Manualy define DFT-D4 ($disp4) parameters
Post by: uwe 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

Title: Re: Manualy define DFT-D4 ($disp4) parameters
Post by: mradon 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