[DFTB-Plus-User] Deat dftb+ users, a question about the angular resolved scheme.

Bálint Aradi aradi at uni-bremen.de
Mon Dec 5 08:30:46 CET 2016

Dear Peter,

> Dear dftb+ users I would like to consult you on  a question about the
> angular resolved scheme. In this paper (Phys. Status. solidi B, No.2
> ,259-269 (2012)), the author mentioned in page 264 that the chemical
> hardness between two different shells is calculated by a arithmetic
> mean (U_ll+U_l'l' )/2. I would like to confirm that is this scheme of
> obtaining the chemical hardness of different  shells also be adopted
> in version  1.2.2 ? Say for gold clusters, the hardness for d, p, and
> s are 0.36, 0.255 and 0.255, respectively. So if i turned on the
> angular resolved option, the chemical hardness for s-d shall be
> (0.36+0.255)/2 =0.3075. Am i right about this point ? Can you please
> confirm this part for me. Many thanks !!

Yes, that's true, this is exactly, how it is done.



Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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