[DFTB-Plus-User] comparison of HOMO and LUMO energy levels

Hongsheng Liu lhs.happy2007 at gmail.com
Mon Jun 17 12:29:38 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

All the best,
University of Milano-Bicocca
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