CCL:G: spin contamination and geometry optimization

From: Sergio Emanuel Galembeck <segalemb() usp.br>
Subject: CCL:G: spin contamination and geometry optimization
Date: Tue, 02 Mar 2010 09:27:52 -0300

 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
 ==============================================================