From owner-chemistry@ccl.net Tue Nov  8 12:02:01 2005
From: "Theo de Bruin theodorus.de-bruin!^!ifp.fr" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: transition state searches with CASSCF ???
Message-Id: <-29903-051108092752-12299-aH2zRFBrqiFkd9P2SSSQEg()server.ccl.net>
X-Original-From: "Theo de Bruin" <theodorus.de-bruin^ifp.fr>


Sent to CCL by: "Theo de Bruin" [theodorus.de-bruin%a%ifp.fr]
Hello 

I wish to know whether it is possible to perform transition state searches at the CASSCF level of theory using Gaussian 03 rev C02. I asked the same question to the helpdesk of Gaussian but I gave up, after waiting more than 5 weeks. 
I would like to study a bi-molecular reaction in which two (neutral) molecules are transformed into two radicals (reversed dismutation reaction). 
Neither B3LYP nor X3LYP are capable to locate the TS, while unrestricted MP2 gives the correct TS but unusual high barrier (delta H activation) and delta H are obtained.

Thanks for sharing your thoughts how to handle this problem.

Kind regards,

Theo de Bruin
theodorus.de-bruin#,#ifp.fr