From owner-chemistry@ccl.net Wed Aug 22 20:03:01 2007
From: "Terry Stephenson imslrecipes{:}yahoo.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: O2 X Sigma_g triplet to B Sigma_u triplet transition
Message-Id: <-34984-070822131657-12058-ESZT2ZcAMNC+6f6mVT3d/w .. server.ccl.net>
X-Original-From: "Terry  Stephenson" <imslrecipes===yahoo.com>
Date: Wed, 22 Aug 2007 13:16:53 -0400


Sent to CCL by: "Terry  Stephenson" [imslrecipes]![yahoo.com]
Hi Computational Chemists!
I am totally new to Gaussian03 and would like to do some simple calculations for molecular oxygen.  I would like to calculate two potential surfaces (actually curves since the internuclear distance is the only variable) of O2, i.e., the ground state X Sigma_g triplet and one of the excited states, i.e., B Sigma_g triplet, both states are "-" in parity.  Moreover, I would like to calculate the transition dipole between the two states as a function of the internuclear distance.  I read part of the Gaussian docs but thought some of you must have done this, so I thought to ask for your help.  Thank you in advance!  
--Terry