[DFTB-Plus-User] Calculation of HOMO and LUMO levels

[Hemanth Haridas]

Dear Sir,

Thank you for your reply. However when I checked the band.out file, I have
few energies with fractional occupancy. And they lie below the Fermi level.

On Tue, 13 Jun, 2023, 11:35 am Bálint Aradi, <aradi at uni-bremen.de> wrote:

> Dear Hemanth,
>
> HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied
> molelular orbital. Occupations of the molecular orbitals can be found in
> the band.out file. Both levels should be in the vicinity of the
> Fermi-level.
>
> Best regards,
>
> Bálint
>
>
> On 13.06.23 07:18, Hemanth Haridas wrote:
> > Dear all,
> >
> > I am trying to calculate the HOMO and LUMO levels of a molecule using
> > DTB+. However, I could only find Fermi energy in the detailed.out file.
> > The calculation was performed on the Gamma point. Any pointers on how to
> > calculate HOMO and LUMO levels would be much appreciated.
> >
> > --
> > *Hemanth H 18310019*
> > Research Scholar
> > IIT Gandhinagar
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> 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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