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

[Bálint Aradi]

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
> 
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-- 
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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