From chemistry-request@ccl.net Fri Apr 2 04:18:03 2004 Received: from mail58.messagelabs.com (mail58.messagelabs.com [193.109.255.35]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i329Hwjs004556 for >server.ccl.net>; Fri, 2 Apr 2004 04:17:59 -0500 X-VirusChecked: Checked X-Env-Sender: Daniel.Tackley<>avecia.com X-Msg-Ref: server-12.tower-58.messagelabs.com!1080897678!2930938 X-StarScan-Version: 5.2.10; banners=-,-,- X-Originating-IP: [217.205.231.98] Received: (qmail 15926 invoked from network); 2 Apr 2004 09:21:18 -0000 Received: from unknown (HELO wwwhx980.avecia.com) (217.205.231.98) by server-12.tower-58.messagelabs.com with SMTP; 2 Apr 2004 09:21:18 -0000 Received: from wwwhx109.avecia.com by wwwhx980.avecia.com via smtpd (for mail58.messagelabs.com [193.109.255.35]) with ESMTP; Fri, 2 Apr 2004 10:23:07 +0100 Received: from [10.156.1.180] (unverified) by wwwhx109.avecia.com (Content Technologies SMTPRS 4.2.10) with ESMTP id >wwwhx109.avecia.com> for >server.ccl.net>; Fri, 2 Apr 2004 10:23:07 +0100 Received: from avecia.com by [10.156.1.180] via smtpd (for wwwhx109.avecia.com [10.156.1.109]) with ESMTP; Fri, 2 Apr 2004 10:21:18 +0100 Received: by UKHX48 with Internet Mail Service (5.5.2653.19) id <2CS5YKGC>; Fri, 2 Apr 2004 10:21:17 +0100 Message-ID: <67DFB9481700D111900E00805F59F86106CCE938@UKHX14> From: Tackley Daniel R >avecia.com> To: "Comp Chem Mailing List (E-mail)" >server.ccl.net> Cc: "'help<>gaussian.com'" >gaussian.com> Subject: Visualisation of Transition Densities Date: Fri, 2 Apr 2004 10:21:16 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.0 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 Hi, In Gaussian 98 I had a method of visualising transition densities (ground to excited state) obtained from a TDDFT calculation - this involved a series of jobs which read the excited state electron densities from the checkpoint file and generated cubes file using the CUBE keyword. I also generated a cube of the ground state electron density and then did some cube subtractions. I know that this may not have been the best way to do it but it was sufficient for my needs. In Gaussian 03, the CUBE keyword has been depreciated in favour of the cubegen utility so I was wondering what the best way of visualising the transition densities is. I have tried using Density(Transition=1) in the route section of the job but can't find any way of generating a cube file of this density. Any hints on a suitable job files for achieving the following would be most appreciated: Generate a cube file for each excited state of interest from a TDDFT calculation which contains the transition density between the ground state and that excited state. Thanks for your help, Daniel Tackley -- Dr Daniel Tackley Computational Chemistry Group Avecia Ltd Manchester, UK Tel: +44 (0)161 721 2541 Email: daniel.tackley<>avecia.com