From owner-chemistry@ccl.net Mon Sep 19 03:57:16 2005
From: "CCL" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: spin contamination and S**2
Message-Id: <-29222-050919032853-26444-pzYVOMTxrbtVkkD1ukl2+g[#]server.ccl.net>
X-Original-From: Marcel Swart <m.swart[#]few.vu.nl>
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Date: Mon, 19 Sep 2005 09:27:44 +0200
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Sent to CCL by: Marcel Swart [m.swart[#]few.vu.nl]

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Hello Telkuni,

yes, "S squared" of 0.5 for a singlet, and 1.2 for a doublet are spin =20=

contaminated.
There are some correction schemes available to "project out" the pure =20=

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 =20
> 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(=3D0 [+/- =
10%]),
> doublet (=3D0.75 [+/- 10%]), triplet (=3D2.0 [+/- 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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dr. Marcel Swart

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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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:

<italic>J. Phys. Chem. A</italic> <bold>2005</bold>,
<italic>109</italic>, 3411


On Sep 18, 2005, at 10:28 PM, CCL wrote:


<excerpt>

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=20

S**2 value.


As mentioned before, S**2 shows the spin state, singlet(=3D0 [+/- 10%]),=20=


doublet (=3D0.75 [+/- 10%]), triplet (=3D2.0 [+/- 10%]), etc. When one=20=


molecule's multiplicity is singlet and its S**2 is 0.5, can I say that=20=


the molecule has spin contamination ?

And the same manner, the multiplicity is doublet and its S**2 is 1.2,=20

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.=20

  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></fontfamily><fontfamily><param>Papyrus</param><x-tad-bigg=
er>dr.
Marcel Swart

=
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er>

=
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r>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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