From owner-chemistry@ccl.net Sun Apr 10 14:23:00 2011
From: "quartarolo++unical.it" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Non-adiabatic mechanism
Message-Id: <-44338-110410141418-20036-O2AbIsL4llDsU18CaH+hRA!=!server.ccl.net>
X-Original-From: quartarolo|-|unical.it
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Date: Sun, 10 Apr 2011 20:14:03 +0200
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Sent to CCL by: quartarolo---unical.it
Dear Bonoirt,
I suppose you are searching for the spin crossing surface between two  
different spin multiplicities states. I recently used the free quantum  
chemistry ORCA (http://www.thch.uni-bonn.de/tc/orca/). See for example  
at page 143 of the manual.
best regards
domenico

Chemistry Department, Università della Calabria (Italy)


> I'm writing to enquire about if there is a method to localize the  
> transition state of the passage from the singlet to the triplet  
> state for a given system.
> Sincerely,
> Bonoirt
>
>
>


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