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
 systems.
 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.
 With Regards,
 Agalya