[DFTB-Plus-User] TD-DFTB

Jacek Jakowski jjakowski at gmail.com
Mon Jan 23 01:15:09 CET 2017

There is no  core electrons in DFTB. Therefore you cannot absorption
spectra from core electrons. You need to use a code that  has DFT with
"all electrons".


On Sun, Jan 22, 2017 at 5:59 PM, Andrea Pedrielli
<andrea.pedrielli at unitn.it> wrote:
> Dear users,
> we are trying to compute the absorption spectra of core-shell SiC-SiO2
> nanowires. We have the periodicity along the longitudinal direction and we
> suppose that there could be a charge transfer between the shell and the
> core. From the manual (footnote 5 pag 46) it seems that this kind of problem
> is not tractable within current DFTB+ code implementation (1.3 Version). Is
> it true? Have you got any ideas about how we could treat this problem?
> Thank you in advance,
> Andrea
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