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

[Hongsheng Liu]

Dear Bálint,
    Thank you very much!

All the best,
Hongsheng

Bálint Aradi <aradi at uni-bremen.de> 于2019年6月17日周一 下午1:34写道：

> Dear Hongsheng,
>
> > 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.
>
>   Best regards,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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