Subject: CCL: O3LYP functional in Gaussian 03

From: Daniel Glossman Mitnik <dglossman(at)prodigy.net.mx>
Date: Wed, 19 May 2004 08:51:12 -0600

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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