CCL:G: Band gap

["Soren Eustis" <soreneustis++gmail.com>]

 Naser,

   These are in a.u. or Hartrees.  This corresponds
 to a gap of 1.09 eV, which seems reasonable.  

Soren
 Eustis

On Dec 2, 2007 8:36 PM, Naser Eltaher Eltayeb nasertaha90-$- yahoo.co.uk <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90 ~ yahoo.co.uk]
Dear All

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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