CCL:G: Molecular Orbital Energy in G03

["Utpal Sarkar" <utpalchemiitkgp|gmail.com>]

 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>
 >
 >