[DFTB-Plus-User] Dispersion correction parameters in DFTB3/3ob-3-1

[Bálint Aradi]

Dear Morteza,

> I was checking some dftb parameters in this link
> (http://www.dftb.org/parameters/download/3ob/3ob-3-1/) and noticed that
> D3 dispersion parameters with Becke-Johnson damping may need to be
> corrected. The most recent parameters are s8=0.5883,
> a1=0.5719,a2=3.6017, according to Grimme's work in JPCL 2014,5,1785-89.
> Just wondering if you also confirm it? Thanks.

You are right, the parameters which are on the website refer to some
older parameters Prof. Grimme used for DFTB. But apparently, this was
the one, which the authors of the SK-files used, when testing their set,
so the information on the website is in that sense correct.

Actually, the DFT-D3 dispersion is already in the trunk, so it will be
available in the upcomming 1.3 release. The users can set the parameters
manually to the values their desire. The defaults are set to the values
you quote.

> P.S. I posted this email to dftb mailing list first, but it was not sent
> properly. So, I posted here. 

This is exactly the right forum for your email. The announcement lists
for dftb and dftb+ are moderated low-traffic lists, which the developer
use to announce new releases.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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