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

Peter Yen peter308 at gmail.com
Mon Dec 5 06:03:14 CET 2016

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 !!

                                                                  With Best

Research Assistant,Physics
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20161205/7cc26277/attachment.html>

More information about the DFTB-Plus-User mailing list