From owner-chemistry@ccl.net Sun Jul 20 03:05:01 2008
From: "naser E Eltayeb nasertaha90-#-yahoo.co.uk" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: Molecular Orbital Energy in G03
Message-Id: <-37371-080720030307-22364-9rscSkxz7i3d9f5U91N/Aw:+:server.ccl.net>
X-Original-From: "naser E  Eltayeb" <nasertaha90#%#yahoo.co.uk>
Date: Sun, 20 Jul 2008 03:03:04 -0400


Sent to CCL by: "naser E  Eltayeb" [nasertaha90|yahoo.co.uk]
Dear All

I am interesting in calculation of molecular orbitals to get the band gap, I run DFT calculation in Gaussian03, I copy part of the log file below, I know that the first column is the energy of the orbital, what about the rest column? I compare the result from the log file and the energy obtained using M.O in gaussview I found some differences in determination which is HOMO and which is LUMO. 
I am looking for your answer.

Thank you

Naser E. Eltayeb
Universiti Sains Malaysia
nasertaha90!A!yahoo.co.uk


The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -9.83283  -9.83283  -9.83252  -9.83251  -9.82399
 Alpha  occ. eigenvalues --   -9.82399  -9.82340  -9.82340  -9.82337  -9.82337
 Alpha  occ. eigenvalues --   -9.82254  -9.82254  -9.82226  -9.82225  -0.82730
 Alpha  occ. eigenvalues --   -0.79666  -0.75041  -0.73140  -0.70059  -0.69030
 Alpha  occ. eigenvalues --   -0.65516  -0.60402  -0.57725  -0.56673  -0.55353
 Alpha  occ. eigenvalues --   -0.50171  -0.49584  -0.47726  -0.43812  -0.42999
 Alpha  occ. eigenvalues --   -0.42536  -0.42256  -0.39896  -0.39314  -0.38818
 Alpha  occ. eigenvalues --   -0.38529  -0.36591  -0.35770  -0.35423  -0.32569
 Alpha  occ. eigenvalues --   -0.31572  -0.30999  -0.30549  -0.29902  -0.26232
 Alpha  occ. eigenvalues --   -0.25244  -0.20837
 Alpha virt. eigenvalues --   -0.12164  -0.07563  -0.06479  -0.04497  -0.02358
 Alpha virt. eigenvalues --   -0.01807  -0.01629  -0.00887   0.00309   0.00454
 Alpha virt. eigenvalues --    0.01559   0.02333   0.02338   0.03142   0.03367
 Alpha virt. eigenvalues --    0.04149   0.04249   0.04310   0.04584   0.06347
 Alpha virt. eigenvalues --    0.07502   0.07662   0.08473   0.08590   0.08835
 Alpha virt. eigenvalues --    0.08996   0.10309   0.10417   0.10962   0.11315