From owner-chemistry@ccl.net Sat Jul 13 22:26:01 2019
From: "Mo Fateh mo.fateh+*+yahoo.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: Is the energy of HOMO and LUMO extracted from DFT or TD-DFT calcs?
Message-Id: <-53797-190713221016-9838-q4FDFhQhG0FXpa+wXfOsug,,server.ccl.net>
X-Original-From: "Mo  Fateh" <mo.fateh[#]yahoo.com>
Date: Sat, 13 Jul 2019 22:10:15 -0400


Sent to CCL by: "Mo  Fateh" [mo.fateh : yahoo.com]
Dear CCL Members,


I am working on the modeling of Organic photovoltaic cell for the first
time. I am confused:

1- Is the energy of HOMO and LUMO extracted from DFT (ground state) or TD-
DFT (vertical excited state) calcs? I want
to compare the HOMO and LUMO energies with those estimated from cyclic
voltametry technique.

2- When I should use the energies of HOMO and LUMO of ground state and when 
I should use them in the excited state molecule?



With thanks,
Mo