[Pw_forum] analysis of TDDFPT results
sergi.vela at gmail.com
Fri May 20 10:30:10 CEST 2016
Dear QE users and developers,
I've successfully performed a TDDFPT (Lanczos approach) calculation on a
system of my interest, and now I would like to analyze the different bands
of the resulting spectrum. I would like to ascribe them to chemical
(orbital-excitations, charge-transfer) processes such as I would do when
using standard TDDFT codes.
I'd like to know if this is indeed possible and, if so, I'd appreciate some
information on how to do it.
All my best,
Dr. Sergi Vela,
Laboratoire de Chimie Quantique, Universitè de Strasbourg, France
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