CCL: spin contamination and S**2



 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