From owner-chemistry # - at - # ccl.net Tue Mar  2 08:35:01 2010
From: "Sergio Emanuel Galembeck segalemb!=!usp.br" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: spin contamination and geometry optimization
Message-Id: <-41348-100302082807-22456-CMGcOcsWundp9yrs2HKt4g[*]server.ccl.net>
X-Original-From: Sergio Emanuel Galembeck <segalemb() usp.br>
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Date: Tue, 02 Mar 2010 09:27:52 -0300
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Sent to CCL by: Sergio Emanuel Galembeck [segalemb.*o*.usp.br]
Hello,

     I am doing some MP2 calculations on organic radicals and
I observed a strong spin contamination. By searching in internet,
I found that iop(5/14=2) instructs G03 to use the annihilated
wavefunction in population analysis. Is it possible to use this
iop in geometry optimizations, obtaining a geometry that
corresponds to the doublet spin state?

             Thanks,

                 Sergio


==============================================================
Sergio Emanuel Galembeck
Assistant Professor in Physical Chemistry
Departamento de Quimica
Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto
Universidade de Sao Paulo
Av Bandeirantes, 3900
Ribeirao Preto, SP
Brasil

phone: +55-16-3602-37-65
fax: +55-16-3602-48-38
e-mail: segalemb_at_usp.br
==============================================================