DFTB

[Ben Levine]

Juerg, Balint- Thanks for your replies.  -Ben

On Mar 5, 4:09 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> 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
> ----------------------------------------------------------
>
> 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