From owner-chemistry@ccl.net Thu Sep 21 00:53:00 2006
From: "Agalya G agalya81:-:gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO gap for cation radical
Message-Id: <-32587-060921005203-30712-z8IrXOTAUBlwVEMiamJnNQ,,server.ccl.net>
X-Original-From: "Agalya  G" <agalya81]-[gmail.com>
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