[CP2K:3185] Re: error in bond dissociation energy of gas phase molecule

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Apr 7 14:46:39 UTC 2011


I remember a similar case where the production of a spin polarized
intermediate resulted in a "wrong" activation energy. The problem
was related (at that time) to the carbon pseudopotential
that had bad transferability from non-spin-polarized to
spin-polarized situations. This could be a similar situation.

BTW check the literature for the really bad behavior of all
non SIE corrected functionals for this type of reaction. 



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

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Jun 
Sent by: cp... at googlegroups.com
Date: 04/07/2011 04:34PM
Subject: [CP2K:3185] Re: error in bond dissociation energy of gas phase molecule

Yes. The independent check on pseudos will be rather helpful.
Thanks a lot.

On Apr 7, 3:26 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> No worries Jun -
> My question was related to the fact that we observed in same cases a numerical instability with the implementation of BLYP in CP2K.
> This does not look like your case though..
> This is good because it should be something systematic (if it depends on the pseudo). I mean other codes (like CPMD or PWSCF (using the same pseudos)) should give a similar
> result like cp2k.
> If I have time later on today, I will compute a similar quantity with one of the two codes above and report the energetics: similar results with independent implementations should provide a better understanding of the issue you are observing.
> Teo

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