Subject: CCL: O3LYP functional in Gaussian 03

From: "Dr. Daniel Glossman-Mitnik" <daniel.glossman-.at.-cimav.edu.mx>
Date: Fri, 14 May 2004 16:04:05 -0600

Dear  Phung Quan:

If you want to use the O3LYP functional in Gaussian03, you must include

IOp(3/74=-24) in your route. Please note the minus sign. This automatically 

set the coefficients. You will need to also include the desired basis set in

order to build the model chemistry.

Best regards

                                         Dr. Daniel Glossman-Mitnik 

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            Dr. Daniel Glossman-Mitnik

CIMAV - Centro de Investigación en Materiales Avanzados, SC 

QCOSMO - Grupo de Química Computacional, Simulación y Modelado Molecular

Miguel de Cervantes 120 - Complejo Industrial Chihuahua

Chihuahua, Chih. 31109 - MEXICO

Teléfono: (52) 614 4391151                FAX:       (52) 614 4391112

E-mail:    daniel.glossman-.at.-cimav.edu.mx    dglossman-.at.-prodigy.net.mx  

Página WEB:  http://www.cimav.edu.mx       http://www.qcosmo.org 

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