From owner-chemistry@ccl.net Tue Aug 25 01:06:01 2015
From: "Jeya Vimalan jeyavimalan2k..gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: spin state in g09
Message-Id: <-51613-150825010440-22086-OCs5QiEpSqvg3bm00q65Jg**server.ccl.net>
X-Original-From: Jeya Vimalan <jeyavimalan2k()gmail.com>
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Date: Tue, 25 Aug 2015 10:34:32 +0530
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Sent to CCL by: Jeya Vimalan [jeyavimalan2k-$-gmail.com]
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dear all,

is there any trick that you can make g09 to optimise
a geometry at a specific spin state.

for example, doing seperate calculations for 2A2 and 2B1 in C2V symmetry
rather than letting it to converge to a groud state.

which keyword should i use for this.
Any help or pointers.

jeya

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<div dir=3D"ltr">dear all,<div><br></div><div>is there any trick that you c=
an make g09 to optimise</div><div>a geometry at a specific spin state.</div=
><div><br></div><div>for example, doing seperate calculations for 2A2 and 2=
B1 in C2V symmetry</div><div>rather than letting it to converge to a groud =
state.</div><div><br></div><div>which keyword should i use for this.</div><=
div>Any help or pointers.</div><div><br></div><div>jeya</div><div><br></div=
></div>

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