From chemistry-request*- at -*ccl.net Wed Nov 10 13:35:33 2004 Received: from mx4.trentu.ca (mx4.trentu.ca [192.75.12.5]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iAAIZUAQ014584 for ; Wed, 10 Nov 2004 13:35:30 -0500 Received: (qmail 30556 invoked by uid 510); 10 Nov 2004 18:48:59 -0000 Received: from 209.42.102.117 by mx4.trentu.ca (envelope-from , uid 501) with qmail-scanner-1.23 (f-prot: 4.4.1/3.14.11. fsecure: 4.52/2461/libra database 2004-11-04/orion database 2004-11-09/avp(2004-11-09). spamassassin: 3.0.0. Clear:RC:1(209.42.102.117):. Processed in 0.147469 secs); 10 Nov 2004 18:48:59 -0000 X-Qmail-Scanner-Mail-From: elewars:at:trentu.ca via mx4.trentu.ca X-Qmail-Scanner: 1.23 (Clear:RC:1(209.42.102.117):. Processed in 0.147469 secs) Received: from unknown (HELO trentu.ca) (209.42.102.117) by mx4.trentu.ca with SMTP; 10 Nov 2004 18:48:58 -0000 Message-ID: <4192631A.3020908:at:trentu.ca> Date: Wed, 10 Nov 2004 13:51:06 -0500 From: errol lewars User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.5) Gecko/20031007 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Ramon Crehuet , chemistry:at:ccl.net Subject: Re: CCL:Transition state optimization References: <1100015930.4190e93ab619b:at:mail.chem.au.dk> <4191D6A3.10001:at:iiqab.csic.es> In-Reply-To: <4191D6A3.10001:at:iiqab.csic.es> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit 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, In many cases a guess structure based on chemical intuition will optimize smoothly to a TS, especially at the AM1 or PM3 level. This semiempirical TS structure then usually serves as a good input for a higher-level job (initiating the TS opt with a semiempirical hessian). What is the reaction whose TS you want? EL ==== Ramon Crehuet wrote: > Dear Anne, > If you know reactant and product structures, the NEB method: > http://www-theory.chem.washington.edu/~graeme/research/neb/neb.html > http://www-theory.chem.washington.edu/~graeme/research/docs/review.pdf > or the LUP method, by Elber's Group can be useful. > They are implemented in some Molecular Dynamics software (i.e. CHARMM). > Best regards, > > Ramon Crehuet > > > > annek:at:chem.au.dk wrote: > >> 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 >> >> >> >> >> >> >> >> >> >> >> >> >> >> > > > > > -= 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > >