[CP2K:724] DFTB

[Juerg Hutter]

Hi

The DFTB implementation in CP2K is very basic. It only
covers the basic algorithm without the extensions like
l-dependent hardness etc.. The other problem is the
parameter sets. We can read one type of data sets
comming from the Dresden group. The parameters available are
limited. If you want to use other data sets you have
to fight with other (rather similar) formats and with
copyright issues (yes, some groups don't allow you to
use the parameters with other programs).

Regrading QM/MM, there is no electrostatic interaction
available for DFTB. Might be a project for the future.

regards

Juerg

----------------------------------------------------------
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
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On Tue, 4 Mar 2008, Ben Levine wrote:

>
> Hello,
> I'm curious about the DFTB functionality in CP2K.  In particular, I'm
> interested in running QMMM with DFTB for the QM part.  I am wondering
> what the current status is.
>
> Thanks,
> Ben
> >
>