From owner-chemistry@ccl.net Sat Feb  7 00:23:00 2009
From: "Sue Lam chsue2004_._yahoo.com" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: Broken Symmetry Singlet Excited State
Message-Id: <-38573-090207002116-31844-weik1fAThZGYFFhPG6tFKA=-=server.ccl.net>
X-Original-From: Sue Lam <chsue2004\a/yahoo.com>
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Date: Fri, 6 Feb 2009 21:21:04 -0800 (PST)
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Sent to CCL by: Sue Lam [chsue2004],[yahoo.com]
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Dear Aurora,
=A0
Thanks a lot for your suggestion.
=A0
Best regards,
Sue

--- On Sat, 2/7/09, Aurora E Clark auclark+*+wsu.edu <owner-chemistry%a%ccl.n=
et> wrote:

> From: Aurora E Clark auclark+*+wsu.edu <owner-chemistry%a%ccl.net>
Subject: CCL: Broken Symmetry Singlet Excited State
To: "L, Sue " <chsue2004%a%yahoo.com>
Date: Saturday, February 7, 2009, 6:32 AM

Sent to CCL by: "Aurora E Clark" [auclark:+:wsu.edu]
Hi All -

This message is in regards to the discussion that has been going on about
broken spin broken=20
symmetry excited states.

While I do not think that any standard electronic structure code will proje=
ct
out spin states higher than=20
S+1 (where S is the ground state spin), you can look at  Int. J. Quant. Che=
m.
(2005), 103, 1 ("Spin=20
polarization and annihilation for radicals and diradicals"), which shows
you how to figure out which=20
states are responsible, their relative importance, etc. This paper also
discusses why this may be=20
occurring in the first place, an interesting exercise if you are intending =
on
doing lots of BS/BS calcs on=20
similar systems.

Best;

Aurora



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt=0A=0A=0A      
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<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear Aurora,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Thanks a lot for your suggestion.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Best regards,</DIV>
<DIV>Sue<BR><BR>--- On <B>Sat, 2/7/09, Aurora E Clark auclark+*+wsu.edu <I>&lt;owner-chemistry%a%ccl.net&gt;</I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid">From: Aurora E Clark auclark+*+wsu.edu &lt;owner-chemistry%a%ccl.net&gt;<BR>Subject: CCL: Broken Symmetry Singlet Excited State<BR>To: "L, Sue " &lt;chsue2004%a%yahoo.com&gt;<BR>Date: Saturday, February 7, 2009, 6:32 AM<BR><BR><PRE>Sent to CCL by: "Aurora E Clark" [auclark:+:wsu.edu]
Hi All -

This message is in regards to the discussion that has been going on about
broken spin broken 
symmetry excited states.

While I do not think that any standard electronic structure code will project
out spin states higher than 
S+1 (where S is the ground state spin), you can look at  Int. J. Quant. Chem.
(2005), 103, 1 ("Spin 
polarization and annihilation for radicals and diradicals"), which shows
you how to figure out which 
states are responsible, their relative importance, etc. This paper also
discusses why this may be 
occurring in the first place, an interesting exercise if you are intending on
doing lots of BS/BS calcs on 
similar systems.

Best;

Aurorahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt</PRE></BLOCKQUOTE></td></tr></table><br>

      
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