CCL: spin contamination and S**2
- From: Marcel Swart <m.swart[#]few.vu.nl>
- Subject: CCL: spin contamination and S**2
- Date: Mon, 19 Sep 2005 09:27:44 +0200
Hello Telkuni,
yes, "S squared" of 0.5 for a singlet, and 1.2 for a doublet are spin
contaminated.
There are some correction schemes available to "project out" the pure
state;
we've recently reported some results for iron porphyrins in:
J. Phys. Chem. A 2005, 109, 3411
On Sep 18, 2005, at 10:28 PM, CCL wrote:
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
---------------------------------------------------
Telkuni Tsuru telkuni[#]venus.dti.ne.jp
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<x-tad-smaller>––––––––––––––––––––––––––––––––––––––––––––
</x-tad-smaller><x-tad-bigger>dr. Marcel
Swart
</x-tad-bigger><x-tad-smaller>
</x-tad-smaller><x-tad-smaller>Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart[#]few.vu.nl
Web http://www.few.vu.nl/~swart
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