CCL:G: HOMO-LUMO gap for cation radical
- From: "Agalya G" <agalya81]-[gmail.com>
- Subject: CCL:G: HOMO-LUMO gap for cation radical
- Date: Thu, 21 Sep 2006 00:52:02 -0400
Sent to CCL by: "Agalya G" [agalya81-.-gmail.com]
Dear CCL users,
I have a querry regarding HOMO-LUMO gap for cation radical and anion radical
I have performed calculations for neutral, cation radical and dication systems.
1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
2) For anion radical system, I used ( Charge=+1 and spin multiplicity=2)
3) For dication, I used (charge=+2 and spin multiplicity=0)
For neutal and dication systems, in gaussian03 program, it gives Occupied and
Virtual orbital energies with alpha spin.
For cation radican system, it gives occupied and unoccupied orbital energies for
both alpha and beta spins.
My querry is, how to compare HOMO-LUMO energy gaps between these systems.
How to get HOMO-LUMO gap for cation radical system, in case i want to compare
this value with HOMO-LUMO energy gap with neutral and dication systems.
Kindly give me some suggestions.