From owner-chemistry@ccl.net Tue Apr  5 06:47:00 2011
From: "Sergio Emanuel Galembeck segalemb!^!usp.br" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: Spin density
Message-Id: <-44288-110405061257-12959-/ZbNOpqCyYI5P2UCF4uNiA . server.ccl.net>
X-Original-From: Sergio Emanuel Galembeck <segalemb_+_usp.br>
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Date: Tue, 05 Apr 2011 07:12:47 -0300
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Sent to CCL by: Sergio Emanuel Galembeck [segalemb[]usp.br]
Dear Bonoit,

     Yes, you can use NPA analysis to calculate spin densities.
For open shell systems NBO program lists the spin densities.
At my experience, Mulliken or NPA produces very similar
results for spin densites.

           Best regards,

                  Sergio

Citando "Bonoit Bonoit bonoit_10{:}yahoo.fr" <owner-chemistry++ccl.net>:

>
> Sent to CCL by: "Bonoit  Bonoit" [bonoit_10(!)yahoo.fr]
> Dear CClers,
> I'm writing to enquire about the spin density, we need the MPA  
> (Mulliken population analysis) to calculate it. My question is, c'd  
> we use another population analysis to calculate it as NPA forexample?
> Sincerely,
> Bonoit>
>
>