Atomization Energy calcualtion

Florian Schiffmann flosch... at
Tue May 5 21:07:37 UTC 2015


the pure GTH pseudos are not very good for atomization energies. I 
recommend using the NLCC pseudos. Unfortunately, the NLCC available are 
only parametrized for the PBE functional and I am not sure whether they 
transfer to TPSS. I you plan on using hybrids as well, these pseudos will 
not be meaningfull at all.
The only other option is to switch to GAPW all electron calculations if you 
use a sufficiently good basis pc2 or so you should get good results.
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