[DFTB-Plus-User] PBC in excited states

gonzalo diaz miron gonzalodm20 at gmail.com
Tue Aug 10 10:47:18 CEST 2021


Dear users,

I have a little experience with dftb+, I calculated absorption spectra in
some aggregates and it worked very well. But now, I want to perform
optimizations and dynamics in excited states ( I need the forces in excited
states ). Is it possible to do that in an extended system with periodic
boundary conditions (PBC) ?.  I didn't find the answer in the literature, I
would appreciate any help.

Best.
Gonzalo
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