error in bond dissociation energy of gas phase molecule

Jun chen... at
Thu Apr 7 14:18:28 UTC 2011

Sorry for the late reply. I was waiting for pbe number using gaussian.
Here are the results.
                  cp2k               gaussian
pseudo        2.36 eV
all elect.      2.87 eV           2.73 eV

Similar trend as we found for blyp. with pseudo, it is about 0.5 eV
smaller than all elect.


On Apr 7, 5:26 am, Teodoro Laino <teodor... at> wrote:
> Hi Jun,
> I was wondering: did you try with a different XC functional ?
> Could you do the same test with PBE  and GPW (comparing cp2k and gaussian) ?
> Thanks
> Teo

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