From owner-chemistry:~at~:ccl.net Tue Mar 2 08:35:01 2010 From: "Sergio Emanuel Galembeck segalemb!=!usp.br" 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 Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Tue, 02 Mar 2010 09:27:52 -0300 MIME-Version: 1.0 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 ==============================================================