From chemistry-request /at\ccl.net Tue Nov 9 10:24:00 2004 Received: from mangan.chem.au.dk (mangan.chem.au.dk [130.225.22.13]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA9FNwk3015074 for ; Tue, 9 Nov 2004 10:23:59 -0500 Received: (qmail 26989 invoked by uid 48); 9 Nov 2004 15:58:50 -0000 Received: from nonane.chem.au.dk (nonane.chem.au.dk [130.225.22.161]) by mail.chem.au.dk (IMP) with HTTP for ; Tue, 9 Nov 2004 16:58:50 +0100 Message-ID: <1100015930.4190e93ab619b!at!mail.chem.au.dk> Date: Tue, 9 Nov 2004 16:58:50 +0100 From: annek!at!chem.au.dk To: chemistry!at!ccl.net Subject: Transition state optimization MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Does anyone have a suggestion to how I could perform a transition state optimisation on a bimolecular system. I have tried the qst-method in Gaussian with now succes. Propably because my optimized reagtants differs to much from the structure of the products? To perform qst3 calculation I need an initial guess for the transition struture. Is there any general /computational) way to find such a structure?? Anne Kjaersgaard Denmark