[CP2K-user] [CP2K:14282] DFT-D3

[Manyi Yang]

Dear Juerg,

              Thank you very much!

              Best regards
              Manyi

On Tue, Nov 24, 2020 at 3:52 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> the dftd3.dat file is the parameter file for the D3 method.
> It is a slight adaptation of the original file you get from
> the Grimme Group webpage.
> The definition of the individual columns can be found from
> the code and the original D3 paper.
> I'm afraid no easy manual with the definitions of the parameters
> is availbale.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                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: "cp2k" <cp... at googlegroups.com>
> From: "Manyi Yang"
> Sent by: cp... at googlegroups.com
> Date: 11/24/2020 11:36AM
> Subject: [CP2K:14278] DFT-D3
>
> Dear all,
>
>  Recently I was running the  DFT-D3 calculation with CP2K. and now I try
> to understood the relation  between the data in the dftd3.dat file and the
> equation in the paper Stefan Grimme, Jens Antony, Stephan Ehrlich, and
> Helge KriegJ. Chem. Phys.  132, 154104 (2010);  DOI:10.1063/1.338234.
>   What does the meaning of the value in each column and rows?
>     Thank you very much!
>
>      Best regards
>     Manyi
>
>
>
>
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