Subject: G03: spin contamination

From: Nicolas Ferré <nicolas.ferre!at!up.univ-mrs.fr>
Date: Wed, 21 Apr 2004 17:40:28 +0200

Dear all,

I cannot remind the exact meaning of (S**2,0) and (S**2,1) after a 
correlated unrestricted calculation.
Is the first one relative to the HF density while the second one is 
relative to the "correlated" one ?
I'm sure this question was already posted but it seems the CCL archives 
are not reachable at this time.

By the way, another little question: what is the meaning of an S**2 
value slightly less than the correct spin-state value, e.g. 0.74995 for 
a doublet ? Is it only numerical noise ?

Thanks.

Nicolas

-- 
  Dr. Nicolas Ferri
  Laboratoire de Chimie Thiorique et de Modilisation Moliculaire
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