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

Morteza Chehel Amirani morteza.amirani at gmail.com
Thu Sep 8 00:21:43 CEST 2016

 Hello everyone

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.

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

Morteza Chehel Amirani
Postdoctoral researcher
Centre for Molecular Simulation
University of Calgary, AB, Canada
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