From owner-chemistry: at :ccl.net Mon Dec 3 02:03:00 2007 From: "Soren Eustis soreneustis\a/gmail.com" To: CCL Subject: CCL:G: Band gap Message-Id: <-35750-071202235129-27368-j6Ghnm4KP+NZ8m3CGAMazg!^!server.ccl.net> X-Original-From: "Soren Eustis" Content-Type: multipart/alternative; boundary="----=_Part_6033_9973848.1196654035194" Date: Sun, 2 Dec 2007 22:53:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soreneustis=-=gmail.com] ------=_Part_6033_9973848.1196654035194 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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?> > > ------=_Part_6033_9973848.1196654035194 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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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