From chemistry-request@ccl.net Wed May 19 09:48:56 2004 Received: from smtp.prodigy.net.mx (nlpproxy02.prodigy.net.mx [148.235.52.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4JEmrts024834 for ; Wed, 19 May 2004 09:48:53 -0500 Disposition-notification-to: dglossman(at)prodigy.net.mx Received: from laquicom (dsl-201-128-142-200.prod-infinitum.com.mx [201.128.142.200]) by smtp.prodigy.net.mx (iPlanet Messaging Server 5.2 HotFix 1.21 (built Sep 8 2003)) with ESMTP id <0HXY00JXGUKILK(at)smtp.prodigy.net.mx>; Wed, 19 May 2004 09:50:51 -0500 (CDT) Date: Wed, 19 May 2004 08:51:12 -0600 From: Daniel Glossman Mitnik Subject: CCL: O3LYP functional in Gaussian 03 To: quan.phung(at)chem.kuleuven.ac.be, CHEMISTRY(at)ccl.net Message-id: 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. 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 ************************************************************************* *** ***********************