From owner-chemistry@ccl.net Sun Apr 13 09:34:00 2008
From: "David Gallagher gallagher.da*gmail.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: Transition State Tutorials
Message-Id: <-36719-080413031937-20872-gTiDZFcRGYazRq3OTiQFQA(-)server.ccl.net>
X-Original-From: David Gallagher <gallagher.da%%gmail.com>
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Date: Sat, 12 Apr 2008 23:16:44 -0700
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Sent to CCL by: David Gallagher [gallagher.da],[gmail.com]
There is a tutorial (slides and exercises) illustrating several 
different strategies for finding transition states at 
http://chemed.chem.pitt.edu/cacc/WIN_REAC_Training_Module.htm . 
Although, the exercises are based on CAChe and MOPAC, the strategies 
should be general to most quantum chemistry programs.

David Gallagher
CACheResearch.com


At 07:31 PM 4/12/2008, Maurizzio Argonni m.argonni%a%gmail.com wrote:

>Sent to CCL by: "Maurizzio  Argonni" [m.argonni(!)gmail.com]
>Dear CCL'ers:
>
>I am looking for tutorials illustrating how to determine transition 
>state structures through QM (and QM/MM) calculations either in books 
>or on the web (best!). Main programs of interest are Gaussian and 
>Jaguar but others are welcome. Thanks for the help.
>
>Maurizzio A.


From owner-chemistry@ccl.net Sun Apr 13 11:21:01 2008
From: "Frank Neese neese[a]thch.uni-bonn.de" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL:G: Transition State Tutorials
Message-Id: <-36720-080413111649-1839-ZmIAm2nEq7qRB51By5/qSA!=!server.ccl.net>
X-Original-From: Frank Neese <neese:-:thch.uni-bonn.de>
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Date: Sun, 13 Apr 2008 17:16:29 +0200
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Sent to CCL by: Frank Neese [neese . thch.uni-bonn.de]
Dear Maurizzio,

the manual of the ORCA program also contains examples of transition 
state searches. You get it for free at http://www.thch.uni-bonn.de/tc/orca/,
Best regards,
Frank


Maurizzio Argonni m.argonni%a%gmail.com schrieb:
> Sent to CCL by: "Maurizzio  Argonni" [m.argonni(!)gmail.com]
> Dear CCL'ers:
>
> I am looking for tutorials illustrating how to determine transition state structures through QM (and QM/MM) calculations either in books or on the web (best!). Main programs of interest are Gaussian and Jaguar but others are welcome. Thanks for the help.
>
> Maurizzio A.
>   
-- 
---------------------------------------------------------------
Prof. Dr. Frank Neese
Lehrstuhl fuer Theoretische Chemie
Universitaet Bonn
Wegelerstr. 12
D-53115 Bonn, Germany
neese]|[thch.uni-bonn.de
Phone: +49-28-732351
FAX: +49-(0)228-739064
---------------------------------------------------------------