CCL: Is the energy of HOMO and LUMO extracted from DFT or TD-DFT calcs?
- From: "Mo Fateh" <mo.fateh[#]yahoo.com>
- Subject: CCL: Is the energy of HOMO and LUMO extracted from DFT or
TD-DFT calcs?
- 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