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