From owner-chemistry@ccl.net Wed Dec 29 15:37:00 2010
From: "Radoslaw Kaminski rkaminski.rk||gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Multiplicity from WFN
Message-Id: <-43464-101229153612-9256-2/seb8LrI7I1vdV4ipGQNQ^_^server.ccl.net>
X-Original-From: "Radoslaw  Kaminski" <rkaminski.rk]|[gmail.com>
Date: Wed, 29 Dec 2010 15:36:10 -0500


Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk===gmail.com]
Hello All,

Is there any possibility to obtain the multiplicity (i.e. 2S+1), or the number of unpaired electrons directly from the WFN file?

Thanks in advance,

Radek


From owner-chemistry@ccl.net Wed Dec 29 19:58:00 2010
From: "Eliac Brown Eliacbrown*|*yahoo.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Benzene Dimer Conformation
Message-Id: <-43465-101229195645-10558-5w+s0xifrfNnE3Dm1cPUYw]![server.ccl.net>
X-Original-From: "Eliac  Brown" <Eliacbrown]![yahoo.com>
Date: Wed, 29 Dec 2010 19:56:44 -0500


Sent to CCL by: "Eliac  Brown" [Eliacbrown%%yahoo.com]
Dear All
I tried couple of times to optimize the various conformations of benzene-
benzene dimer (T-shape, displaced and sandwich), without any achievement. All 
of them went to the displaced conformations. I used MP2/6-311+G** level of 
optimization.
So, I was wondering if you have the optimized structures of these conformations 
where I may start my calculation at. I would appreciate your help.
Thanks
Happy New Year to all
Eliac