[CP2K:648] Re: PDG = PDDG/PM3?

[Juerg Hutter]

There might be a problem with non-consistent cutoffs for
large systems.
Try very small EPS_DEFAULT values to see if your results
are stable.

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 Mon, 28 Jan 2008, Ben Levine wrote:

>
> 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
> >
>