[CP2K-user] Becke-Johnson damping function - DFT-D3

Stanislav Ċ imko stanisl... at gmail.com
Tue Oct 16 09:38:36 CEST 2018


Hello all,

while running some tests I found out that I can get no reference for Becke 
Johnson parameters for B97-3c. Also, the numbers in the source code for 
this functional seem a bit suspicious to me. The reference links of Bonn 
Universitat has already changed 
to https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/functionalsbj 
and B97-3c nor such numbers can not be found there. Is there some other 
reference/test that I miss?
Thank you.
Kind regards,
stanislav.

On Friday, January 11, 2013 at 1:50:24 PM UTC+1, Sandeep Kumar Reddy wrote:
>
> Dear all,
>               Is it possible to use Becke-Johnson function (DFT-D3) in 
> cp2k ? (vanderWaals interaction)? If so, which keywords should i use?
>
> Thanks.
>
> Regards,
> Sandeep
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181016/e399d3cd/attachment.html>


More information about the CP2K-user mailing list