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HOMO-LUMO GAP CALCULATION DOUBT....

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
As learnt from the same forum about calculating HOMO-LUMO, I have got the final result as follows:

Orbital No.     (in eV)
161     LUMO     -2.25     A
160     HOMO     -4.45     A

Hence the GAP= HOMO-LUMO = -2.2 eV

Now the doubt is that when I plotted the Density of states spectrum, I get to see a gap between the occupied and virtual orbitals (I have attached an image of it for your reference).. Please help me understanding this concept... Just now the calculations have shown a negative value, which in my opinion means overlapping occupied and virtual orbitals. Then how can a gap be seen? Am I going wrong in the calculations or something else. Please help..

Regards,


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