[CP2K:3976] CP2K PM6 result does not consistent with MOPAC PM6

Michael Banck mba... at debian.org
Sat Aug 18 22:04:35 CEST 2012


On Sat, Aug 18, 2012 at 09:15:33PM +0200, Michael Banck wrote:
> That said, I never got consistent PM6 results between MOPAC on the one
> side and G09/CP2K on the other, especially for heat of formations and
> even with simple systems like an isolated water molecule (whereas AM1
> energies are pretty close).

I take that back, I just reran AM1 and PM6 calculations for H2O, and the
results are in rough agreement between all three packages (but the
agreement is excellent between G09 and CP2k, while numbers are slightly
off for MOPAC2009).


Sorry for that,

Michael



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