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..