Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90 ~ yahoo.co.uk]
1-Could any one give me details about How can I calculate the band gap (HOMO-LUMO) energy,using Gaussian 03.
2- I am tring to calculate the band gap by generating the molecular orbital after optimization, then I looked to energy of HOMO and LUMO , I found the energy of HOMO= -0.261 and the energy of LUMO = -0.221. First what the unit of energy of HOMO and LUMO in Gasssian 03, secondly is the band gap 0.04 acceptable?
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