bulk water vs. DFTB

[Axel]

On Oct 26, 10:33 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi Axel
>
> I only know of one water simulation using DFTB and there
> the structure was rather poor (understructured, no second
> solvation shell).
juerg,

yes. understructured is what i see.
i was expecting it to be worse, though.

particularly since i more or less randomly
picked one input file from the regtest directory
and modified it for my test system.

> Which parameter set did you use and have you added
> the dispersion correction?

i'm using the parameters from the scc directory in
the cp2k DFTB regtest directory and dispersion correction
is active.

axel.
>
> 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 Sat, 25 Oct 2008, Axel wrote:
>
> > hi everybody,
>
> > does anybody here have some suggestions in which parameters in cp2k
> > are particularly important when using DFTB on bulk water systems?
>
> > i've been setting up a test input where i also have some DFT
> > trajectory
> > data to compare to and so far the outcome is quite encouraging and am
> > now looking for improvements.
>
> > thanks in advance,
> >    axel.