Atomization Energy calcualtion

ABHIRUP PATRA abhiru... at
Tue May 5 17:40:44 UTC 2015


I am a new user of CP2K. I am trying to compare the  Atomization energies 
of some systems taken from standard AE dataset calculated using PBE, 
MGGA-MS2, TPSS in CP2K (using GTH-PBE pseudo-potentials ) with the same 
calculated using from Gaussian 09 for the same three functionals I 
mentioned here. It seems for PBE I am getting satisfactory results but for 
TPSS and MGGA-MS2 results are not that satisfactory (Especially with the 
organic compounds such as C3H4,C6H6,C4H8,C2H5O and SiO, S2 ) with a MAE > 5 
kcal/mol. I was wondering if anyone has done this kind of calculations 
could help me with some information or inputs. 

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