From chemistry-request@ccl.net Mon Aug 23 17:38:18 2004 Received: from smtp812.mail.sc5.yahoo.com (smtp812.mail.sc5.yahoo.com [66.163.170.82]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7NMcH99020606 for ; Mon, 23 Aug 2004 17:38:17 -0500 Message-Id: <200408232238.i7NMcH99020606:at:server.ccl.net> Received: from unknown (HELO bcnnt) (tapas.kar:at:sbcglobal.net@129.123.67.11 with login) by smtp812.mail.sc5.yahoo.com with SMTP; 23 Aug 2004 21:58:43 -0000 From: "Tapas Kar" To: "'Jerome Baudry'" , Subject: RE: Gaussian: mixing basis sets ? Date: Mon, 23 Aug 2004 17:58:43 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Thread-Index: AcSJWyWnK9gr6zqQT++lpYsa6LzoTQAAK6HQ In-Reply-To: <002401c4894b$f51c94a0$efe27e82@leonidas> X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, Use 'Gen' instead of any basis function in Route card. 'Gen' is general basis. At the end of your coordinates or z-matrix, after a blank line, add: Ag 0 Basis set A **** O H 0 Basis set B **** For more details see Gen in Gaussian manual Thanks Tapas Kar -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net] On Behalf Of Jerome Baudry Sent: Monday, August 23, 2004 4:01 PM To: chemistry:at:ccl.net Subject: CCL:Gaussian: mixing basis sets ? Dear list Do you know how (is possible) to assign different basis sets to parts of the same calculation. For example I want to describe some Ag atoms by basis set A and a water molecule by basis set B.Couldn't find anything in the Gaussian technical help website. Thanks, Jerome ---------------------------------------------------------- Jerome Baudry, Ph.D. Senior Research Scientist, VizLab Manager. School of Chemical Sciences University of Illinois at Urbana-Champaign 505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801 Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120; e-mail: jerome:at:scs.uiuc.edu -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY:at:ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST:at:ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow:at:nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+