NMR, Orbital shielding and Fermicontact with hybrid functionals

arobendo mondal aroben... at gmail.com
Wed May 13 11:07:55 UTC 2015

Hello all,

I am doing some test for NMR (orbital shielding and fermicontact 
(non-relativistic)) for molecules, with a large unitcell keeping 
periodicity. these are organic radicals where the spin state is doublet.

I am using, 


setting on. 

I have compared the results with Gaussian-09. results using BLYP functional 
are in well agreement where as when I tried to use hybrid functional (PBE, 
B3LYP, BHandHLYP) the results are okay for hydrogen but for other atoms its 
deviating just randomly. 

I was trying to find reasons about the deviations, but not able to 
understand anything. In some of the older posts I saw there was problem 
with exact_exchange part but is this the reason why hybrid doesn't preform 
well for orbital shielding.

Best wishes
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