CCL: spin contamination and S**2
- From: "Telkuni Tsuru"
<telkuni^^venus.dti.ne.jp>
- Subject: CCL: spin contamination and S**2
- Date: Mon, 19 Sep 2005 05:28:49 +0900
Sent to CCL by: "Telkuni Tsuru" [telkuni^^venus.dti.ne.jp]
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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