From chemistry-request@ccl.net Fri May 7 20:50:34 2004 Received: from mxout4.cac.washington.edu (mxout4.cac.washington.edu [140.142.33.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i481oXkh002136 for ; Fri, 7 May 2004 20:50:33 -0500 Received: from smtp.washington.edu (smtp.washington.edu [140.142.32.139]) by mxout4.cac.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with ESMTP id i481qKUr006498 for ; Fri, 7 May 2004 18:52:25 -0700 Received: from u.washington.edu (konga.chem.washington.edu [128.95.128.222]) (authenticated bits=0) by smtp.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with ESMTP id i481qKXQ014207 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NOT) for ; Fri, 7 May 2004 18:52:20 -0700 Message-ID: <409C3D4A.9030105_at_u.washington.edu> Date: Fri, 07 May 2004 18:52:10 -0700 From: Carsten Detering User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry_at_ccl.net Subject: gaussian03 + PES scan + solvent Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear fellow CClers, I am currently calculating a PES scan for an intramolecular, base-catalyzed proton transfer. In order to do so, I attached the proton to a dummy atom, and this dummy atom is in turn attached to another dummy atom, so that the proton is rectangular to the latter. To scan the surface, I move the dummy atom in the Y-axis, and the proton in the X-axis, so that it gives me a rectangular grid with energy values. I use Gaussian03 to perform this task. Since I want to perform a relaxed scan, I use the opt=z-matriz, and add the two parameters to scan at the end of the input file, like so: #HF/STO-3G opt=z-matrix test ... ... ... R15 0.7 S 10 0.25 R16 0.01 S 16 0.1 The calculation goes ok, but I do not get the summary table with the respective energies in the output (for each parameter combination, as is provided in the output with the scan keyword). My second question is, when I want to incorporate solvent effects (like the PCM model: #HF/STO-3G opt=z-matrix SCRF(PCM, solvent=chloroform) test) the calculation terminates with an error (using the same z-matriz input file): NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 16 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. Error termination via Lnk1e in /software/gaussian/g03_B.4/g03/l301.exe at Wed May 5 00:36:02 2004. Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 1 Scr= 1 Could anybody give me some useful suggestions concerning this problem? Thanks a lot in advance. Carsten -- Carsten Detering University of Washington Seattle, WA 98195 Fon 206.543.5081 Fax 206.685.8665