CCL: O3LYP functional in Gaussian 03

 Dear  Phung Quan:
 Using your example it will be (you don't need a keyword)
 %chk=ch4.chk
 %mem=6MW
 %nproc=1
 # opt iop(3/74=-24) 6-31G**
 CH4 =96 Geometry optimization with the O3LYP functional and 6-31G**
 0 1
  C
  H    1              B1
  H    1              B2    2              A1
  H    1              B3    3              A2    2 D1
  h    1              B4    3              A3    2 D2
    B1             1.07000000
    B2             1.07000000
    B3             1.07000000
    B4             1.07000000
    A1           109.47120255
    A2           109.47125080
    A3           109.47121829
    D1          -119.99998525
    D2           120.00000060
 Hope this helps. Best regards
                                                    Dr. Daniel
 Glossman-Mitnik
 ****************************************************************************
     Dr. Daniel Glossman-Mitnik
 CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC
 QCOSMO - Grupo de Qu=EDmica Computacional, SimulaciOn y Modelado Molecular
 Miguel de Cervantes 120 - Complejo Industrial Chihuahua
 Chihuahua, Chih. 31109 - MEXICO
 Tel.: (52) 614 4391151           FAX: (52) 614 4391112
 E-mail: daniel.glossman(at)cimav.edu.mx
         dglossman(at)prodigy.net.mx
 Pagina WEB:   http://www.cimav.edu.mx
               http://www.qcosmo.org
 ****************************************************************************
 -----Mensaje original-----
 De: Quan Phung [mailto:quan.phung(at)chem.kuleuven.ac.be]
 Enviado el: Mi=E9rcoles, 19 de Mayo de 2004 05:52 a.m.
 Para: Dr. Daniel Glossman-Mitnik
 Asunto: Re: O3LYP functional in Gaussian 03
 Dear Sir,
 Thank you very much for your mail.
 But I don't known how to make the keywork for O3LYP.
 Example I claculation the molecule CH4
 ==========================
 %chk=ch4.chk
 %mem=6MW
 %nproc=1
 # opt =
 ==========================
 Title Card Required
 0 1
  C
  H   1              B1
  H   1              B2    2              A1
  H   1              B3    3              A2    2 D1
  H   1              B4    3              A3    2 D2
    B1             1.07000000
    B2             1.07000000
    B3             1.07000000
    B4             1.07000000
    A1           109.47120255
    A2           109.47125080
    A3           109.47121829
    D1          -119.99998525
    D2           120.00000060
 ==========================
 ==========================
 Please help me to make the keywork for O3LYP.
 Best Regard,
 Quan Phung
 ----- Original Message -----
 From: Dr. <mailto:daniel.glossman(at)cimav.edu.mx>  Daniel Glossman-Mitnik
 To: quanph(at)hcmuns.edu.vn ; quanph_2000(at)hotmail.com ;
 quanph_2000(at)yahoo.com ;
 quan.phung(at)chem.kuleuven.ac.be ; CHEMISTRY(at)ccl.net
 Sent: Saturday, May 15, 2004 12:04 AM
 Subject: CCL: O3LYP functional in Gaussian 03
 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
 *************************************************************************
 ***
 **********************
             Dr. Daniel Glossman-Mitnik
 CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC
 QCOSMO - Grupo de Quimica Computacional, Simulaci=F3n y Modelado
 Molecular
 Miguel de Cervantes 120 - Complejo Industrial Chihuahua
 Chihuahua, Chih. 31109 - MEXICO
 Tel=E9fono: (52) 614 4391151                FAX:       (52) 614 4391112
 E-mail:    daniel.glossman(at)cimav.edu.mx    dglossman(at)prodigy.net.mx
 Pagina WEB:  http://www.cimav.edu.mx       http://www.qcosmo.org
 *************************************************************************
 ***
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