[DFTB-Plus-User] comparison of HOMO and LUMO energy levels
aradi at uni-bremen.de
Mon Jun 17 13:34:22 CEST 2019
> Dear DFTB+ users, I am doing some density of states calculations for
> none periodic systems with DFTB+ 18.2. I wonder whether I can compare
> the HOMO and LUMO energy levels for different structures to see the
> shift of HOMO and LUMO. Are the energy levels calculated by DFTB+ the
> absolute values? For some code based on plane wave basis set, like
> VASP, one cannot aline the HOMO and LUMO directly, because they are
> not absolute values. Thank you very much.
For non-periodic systems, the levels should be comparable, as long as
you calculate them *without* periodic boundary conditions.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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