From owner-chemistry@ccl.net Fri Jan 11 19:21:01 2019
From: "Gustavo L.C. Moura gustavo.moura(0)ufpe.br" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Looking for a PPP parameter set
Message-Id: <-53582-190111192001-30986-DWrmXP4qj6KvEROka8wleg() server.ccl.net>
X-Original-From: "Gustavo L.C. Moura" <gustavo.moura|*|ufpe.br>
Date: Fri, 11 Jan 2019 19:19:57 -0500


Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura^ufpe.br]
Dear CCL Community,
For the continuation of my studies on excited states of organic molecules, I have been looking for a set of Pariser-Parr-Pople parameters.
I have already searched on Google and, so far, have not found a PPP parameter set that suits my needs.
My main problem is with the two-center part of the Hamiltonian. First, I found out that the choice between the Ohno (OH) or the Mataga-Nishimoto (MN) equations for gamma affect my results a lot. Therefore, I need a parameter set where the choice between OH or MN equations has already been made. Second, I would like to have resonance integrals that depend on the distance between the atoms (not a constant as I have found in some places).
I will be very grateful if someone out there points me in the right direction.
Sincerely yours,
		Gustavo L.C. Moura