[DFTB-Plus-User] description of hybridization using DFTB

[Bálint Aradi]

Dear Gergely,
> As far as I know, PDOS calculations has only limited help for me as they
> cannot separately show p orbitals. Is there a tool for other kind of
> analysis e.g. something like NBO that can quantify hybridization? (or does
> the question make any sense at all at DFTB level?)

Indeed, PDOS would not differentiate between orbitals with the same
angular momentum. If you are only interested in the character of a few
states in your system, you can look at the eigenvectors, which are
decomposed into atomic orbital compontents. Actually, we are currently
working on interfacing DFTB+ to some NBO-tools, so that further
information can be derived soon.

  Üdv.

   Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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