From owner-chemistry@ccl.net Sun Jul 20 10:51:01 2008
From: "Utpal Sarkar utpalchemiitkgp#gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: Molecular Orbital Energy in G03
Message-Id: <-37373-080720104854-16281-ubKBCpHyTvdU1vpIxYHHBA-.-server.ccl.net>
X-Original-From: "Utpal Sarkar" <utpalchemiitkgp|gmail.com>
Content-Disposition: inline
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Sun, 20 Jul 2008 16:48:35 +0200
MIME-Version: 1.0


Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp=-=gmail.com]
dear naser,

your HOMO energy is  -0.20837
       HOMO-1 energy is -0.25244
       HOMO-2 energy is -0.26232 and so on

and LUMO energy is    -0.12164
      LUMO+1 energy is  -0.07563
      LUMO+2 energy is  -0.06479  and so on

reagrds
utpal

On 7/20/08, naser E Eltayeb nasertaha90-#-yahoo.co.uk
<owner-chemistry]|[ccl.net> wrote:
>
> 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>
>
>