From owner-chemistry@ccl.net Sun Sep 18 16:41:57 2005
From: "CCL" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: spin contamination and S**2
Message-Id: <-29220-050918163555-17336-w4tUXVfBNyCTL+PbHV8l4A^^server.ccl.net>
X-Original-From: "Telkuni Tsuru" <telkuni^^venus.dti.ne.jp>
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Date: Mon, 19 Sep 2005 05:28:49 +0900
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Sent to CCL by: "Telkuni Tsuru" [telkuni^^venus.dti.ne.jp]

--Replace strange characters with the "at" sign to recover email address--.

Hello, Callers.

I like to ask the relationship between the spin contamination and 
S**2 value.

As mentioned before, S**2 shows the spin state, singlet(=0 [+/- 10%]), 
doublet (=0.75 [+/- 10%]), triplet (=2.0 [+/- 10%]), etc. When one 
molecule's multiplicity is singlet and its S**2 is 0.5, can I say that 
the molecule has spin contamination ?
And the same manner, the multiplicity is doublet and its S**2 is 1.2, 
can I say that the molecule has spin contamination too ?

(What should I call "S**2"?  Is it "S star 2"?)

  All responses, I will appreciate. 
  I will summarize them and send to CCL.


  Thanks in advance
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       Telkuni Tsuru     telkuni^^venus.dti.ne.jp