From owner-chemistry@ccl.net Sat Apr 12 03:30:01 2008
From: "marcel.swart\a/icrea.es" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: calculations of NMR parameters
Message-Id: <-36717-080411190941-9528-TAKQx5GY6Ky8UGkokACC/A^^^server.ccl.net>
X-Original-From: marcel.swart _ icrea.es
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Date: Sat, 12 Apr 2008 00:09:21 +0200
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Sent to CCL by: marcel.swart+/-icrea.es
Have a look at the EarlyView section of J. Comput. Chem.
because there is a paper present there that describes the
influence of the geometry (optimized vs. experimental) on
the computed NMR parameters.

Quoting "Denis J Gulin deninhoowner-chemistry=ccl.net%quimica.ufpr.br" =20
<owner-chemistry=ccl.net>:

>
> Sent to CCL by: "Denis J Gulin" [deninho[*]quimica.ufpr.br]
> Hi,
>
>  Could anyone suggest me a reference about "the validity" for  =20
> results of NMR parameters calculations at a certain level of theory  =20
> (or theory model) based on optimized geometries obtained at another  =20
> level, p.e., magnetic shieldings calculated at  =20
> B3LYP/6-31g(d,p)//MP2/6-311++G(d,p).
>
>  Thanks in advance,
>
>  =3D=3D=3D=3D=3D
>  Denis
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>


From owner-chemistry@ccl.net Sat Apr 12 22:34:00 2008
From: "Maurizzio Argonni m.argonni%a%gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: Transition State Tutorials
Message-Id: <-36718-080412223148-2461-S8+5NbUqhf9V3dkSdoioOQ(!)server.ccl.net>
X-Original-From: "Maurizzio  Argonni" <m.argonni+/-gmail.com>
Date: Sat, 12 Apr 2008 22:31:44 -0400


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.