DFT-D3

[Manyi Yang]

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

 

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Manyi Yang"
Sent by: cp...@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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[Manyi Yang]

Dear Juerg,

              Thank you very much!

            

              Best regards

              Manyi

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF01958A4E.B25CEE85-ONC125862A.0051A665-C125862A.0051A667%40lotus.uzh.ch.