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

[Gergely Juhasz]

Greetings
I am doing some calculations on the electronic state of carbon nanotubes. I
would like to somehow characterize the hybridization state of the carbon
atoms, i.e. the deviation from sp2 state due to curvature effects or other
effects.
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?)
Thank you for any suggestion,
Gergely Juhasz
Kyushu University, Japan
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