Thomas
thomaspijper@hotmail.com
The "-" isn't a minus sign, it's a hyphen. It's just a language thing, I guess you could also choose to write HOMO/LUMO.
Kind regards,
Thom
On Sun Apr 21 '13 9:53pm, Siddheshwar Chopra wrote
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>Dear Thomas,
>Thank you for the answer.. Yes i must do lumo-homo.. But thomas why do we write homo-lumo always????
>Regards,
>
>
>Dear Thomas,
>n Sun Apr 21 '13 3:01pm, Thomas wrote
>--------------------------------------
>>Dear Siddheshwar,
>>I'm not sure if I understand your question correctly. However, I would like to propose that you should calculate the HOMO-LUMO gap with:
>>Gap = LUMO - HOMO = 2.2 eV
>>which gives a positive number that looks normal to me.
>>
>>
>>Kind regards,
>>Thom
>>
>>
>>
>>On Sat Apr 20 '13 9:34pm, Siddheshwar Chopra wrote
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>>>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,