[CP2K:4245] Becke-Johnson damping function - DFT-D3

Sandeep Kumar Reddy kuma... at gmail.com
Mon Jan 14 09:35:19 CET 2013


yes.. Thank you..

--Sandeep


On Mon, Jan 14, 2013 at 2:03 PM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> I assume you are refering to the BJ damping function recently
> explored together with the DFT-D3 empirical method.
> This is not implemented in CP2K.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Sandeep Kumar Reddy
> Sent by: cp... at googlegroups.com
> Date: 01/11/2013 02:03PM
> Subject: [CP2K:4244] Becke-Johnson damping function - DFT-D3
>
> 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
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