From chemistry-request@ccl.net Fri May 14 17:01:44 2004 Received: from yakko.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EM1hkh028102 for ; Fri, 14 May 2004 17:01:43 -0500 Received: from yakko (localhost [127.0.0.1]) by localhost.cimav.edu.mx (Postfix) with ESMTP id 96B181B8012; Fri, 14 May 2004 16:03:57 -0600 (MDT) Received: from localhost ([127.0.0.1]) by yakko.cimav.edu.mx (MailMonitor for SMTP v1.2.2 ) ; Fri, 14 May 2004 16:03:57 -0600 (MDT) Received: from QCOSMO05 (byron.cimav.edu.mx [148.223.46.1]) by yakko.cimav.edu.mx (Postfix) with ESMTP id 9546A1B8014; Fri, 14 May 2004 16:03:55 -0600 (MDT) From: "Dr. Daniel Glossman-Mitnik" To: , , , , Subject: CCL: O3LYP functional in Gaussian 03 Date: Fri, 14 May 2004 16:04:05 -0600 Message-ID: MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_0012_01C439CD.15E16B30" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.6626 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Importance: Normal Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-Spam-Status: No, hits=6.3 required=7.5 tests=COMBINED_FROM,HTML_60_70, HTML_FONTCOLOR_BLUE,HTML_FONTCOLOR_UNKNOWN,HTML_FONT_BIG,HTML_MESSAGE, NO_RDNS2,SUSPICIOUS_RECIPS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0012_01C439CD.15E16B30 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0013_01C439CD.15E2F1D0" ------=_NextPart_001_0013_01C439CD.15E2F1D0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Phung Quan: =20 If you want to use the O3LYP functional in Gaussian03, you must include IOp(3/74=3D-24) in your route. Please note the minus sign. This = automatically=20 set the coefficients. You will need to also include the desired basis = set in order to build the model chemistry. =20 Best regards =20 Dr. Daniel Glossman-Mitnik=20 =20 *************************************************************************= *** ********************** Dr. Daniel Glossman-Mitnik =20 CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC=20 QCOSMO - Grupo de Qu=EDmica 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 =20 P=E1gina WEB: http://www.cimav.edu.mx http://www.qcosmo.org=20 *************************************************************************= *** ***********************=20 =20 ------=_NextPart_001_0013_01C439CD.15E2F1D0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear =A0Phung = Quan:

 

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

IOp(3/74=3D-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

 

=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 Dr. Daniel Glossman-Mitnik

 

****************= *************************************************************************= *********

  &nbs= p;         Dr. Daniel Glossman-Mitnik

 

CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC =

QCOSMO - Grupo de Qu=EDmica 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

P=E1gina WEB:  http://www.cimav.edu.mx  &= nbsp;    http://www.qcosmo.org =

***********************************= **************************************************************** 

 

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