PDG = PDDG/PM3?

[Ben Levine]

Thanks Juerg.  I'm running a pretty big system.  So far it seems to be
working fine for me.  Are there any particular problems I should be
looking for?  Or should I just be careful?

On Jan 26, 4:16 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> > Hello all,
> > I just want to quickly clarify that the PDG semiempirical method in
> > CP2K is PDDG/PM3.  Or is it something else?  Thanks.
>
> Yes, PDG is the PDDG method, the parameters are from PDDG/PM3.
> However, remember that the NDDO implementation in CP2K is not that
> much tested. Small molecules should work, but if you stretch the
> implementation too much you might run into problems.
>
> Juerg
>
>
>
> > Ben