From owner-chemistry@ccl.net Fri Dec 28 11:26:00 2012
From: "Patrick Pang skpang++ctimail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: molecules in magnetic field
Message-Id: <-48030-121228112116-3438-Q6RCHEoK+Y0aoa52cA7QHQ[#]server.ccl.net>
X-Original-From: "Patrick  Pang" <skpang-x-ctimail.com>
Date: Fri, 28 Dec 2012 11:21:15 -0500


Sent to CCL by: "Patrick  Pang" [skpang,ctimail.com]
Dear all,

Are there any free quantum chemical software, which can calculate the molecules in magnetic fields, including geometry optimization and frequency calculation in ground states and excited states?

Thanks!

Regards,

Patrick


From owner-chemistry@ccl.net Fri Dec 28 14:35:01 2012
From: "Belkhiri, lotfi lotfi.belkhiri-$-umc.edu.dz" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: molecules in magnetic field
Message-Id: <-48031-121228141951-10599-nahKVnt8BIuUngbHtCQGCQ]_[server.ccl.net>
X-Original-From: "Belkhiri, lotfi" <lotfi.belkhiri[*]umc.edu.dz>
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Date: Fri, 28 Dec 2012 20:19:41 +0100
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Sent to CCL by: "Belkhiri, lotfi" [lotfi.belkhiri#,#umc.edu.dz]
Hi,
I think that ORCA code can do it free, u can get it from :
http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_content&task=view&id=1&Itemid=2
Good luck
Lotfi


2012/12/28, Patrick Pang skpang++ctimail.com <owner-chemistry]_[ccl.net>:
>
> Sent to CCL by: "Patrick  Pang" [skpang,ctimail.com]
> Dear all,
>
> Are there any free quantum chemical software, which can calculate the
> molecules in magnetic fields, including geometry optimization and frequency
> calculation in ground states and excited states?
>
> Thanks!
>
> Regards,
>
> Patrick>
>
>


-- 
Pr. Lotfi Belkhiri
Directeur de Recherches - Groupe de Chimie Théorique et Modélisation
Unité de Recherche CHEMS - Université Mentouri de Constantine
jct9_cne2010]_[yahoo.fr
Fax : +213 (0)31 68 15 45
Homepage :
http://www.umc.edu.dz/vf/Labo/FacScienceExact/site_lacmom/crbst_21.html