[CP2K:643] PDG = PDDG/PM3?

Juerg Hutter hut... at pci.uzh.ch
Sat Jan 26 09:16:26 UTC 2008

> 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.


> Ben
> >

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