From chemistry-request@server.ccl.net Thu Jan 17 12:20:55 2002 Received: from BRASS.metals.hope.edu ([198.110.98.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0HHKtI17947 for ; Thu, 17 Jan 2002 12:20:55 -0500 Received: from hope.edu ([198.110.98.17]) by BRASS.metals.hope.edu (NAVGW 2.5.1.13) with SMTP id M2002011712203931228 ; Thu, 17 Jan 2002 12:20:39 -0500 Received: from [132.249.68.162] (polik@hope.edu) by hope.edu; Thu, 17 Jan 2002 12:20:39 -0500 X-WM-Posted-At: hope.edu; Thu, 17 Jan 02 12:20:39 -0500 Message-Id: <5.1.0.14.2.20020117085340.056becb0@webmail.hope.edu> X-Sender: polik@webmail.hope.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 17 Jan 2002 09:03:13 -0800 To: chemistry@ccl.net From: "William F. Polik" Subject: Re: CCL:software for IR plots In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed At 12:58 PM 1/16/02, Yixuan Wang wrote: >Based on the QC frequency analysis results, I am thinking to make plots >of IR intensity against frequency, like experimental curves rather than >scatted lines of Guassview. Dose anybody know such kind of programs? Thanks. WebMO produces IR plots from the output of Gaussian, MOPAC, or GAMESS. You can either run a "Vibrational Frequencies" job within WebMO, or you can import pre-existing outfile files that contain vibrational frequency information. To test the WebMO import facility, visit the WebMO Working Demo at http://pople.chem.hope.edu/~webmo/cgi-bin/login.cgi Login with Username = "guest" and Password = "guest" (no quotes). At the Job Manager screen , click "Import Job". Fill in a Job Name, select the job type (Gaussian, MOPAC, GAMESS), and browse to the Local Output File. Clicking the "Import Job" button will then automagically upload your output file to the server, process it, and extract all useful information, including an IR spectrum. Will Polik polik@hope.edu