CCL:G: Molecular Orbital Energy in G03
- From: "naser E Eltayeb"
<nasertaha90#%#yahoo.co.uk>
- Subject: CCL:G: Molecular Orbital Energy in G03
- 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