From schiffer ":at:" h1tw0036.hoechst.com Mon Oct 13 10:47:45 1997 Received: from www.hoechst.com for schiffer&$at$&h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA02580; Mon, 13 Oct 1997 09:54:56 -0400 (EDT) Received: by www.hoechst.com id PAA27456; Mon, 13 Oct 1997 15:54:44 +0200 Received: from unknown(134.81.76.36) by www id sma027441; Mon Oct 13 15:54:26 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA03794; Mon, 13 Oct 1997 15:52:16 +0200 Message-ID: <34422790.31DF {*at*} h1tw0036.hoechst.com> Date: Mon, 13 Oct 1997 15:52:16 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: transition state search Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi netters, 10 days ago a posted the following question to list : > Hi netters, > from the answers I got to my previous question concerning a program > to perform transition state searches I learned, that it was not very > precise. The original question was : > > I am looking for a free software package to perform transition > > state searches on molecular potential energy surfaces (computed > > on the fly !). > But I am really looking for such a program independent > of an ab initio or semi-empirical package. I.e. I am looking for > a stand-alone program which just reads energies, gradients, and > (hopefully not) hessians, computed by any semi-empirical, force-field, > or ab initio program, and then perform the search. And even better > would be, if such a program would have implemented several different > methods, like the one by Schlegel, Bofill, Quapp, Zerner, Baker, > Ruedenberg, Carter, and many, many others. If anyone know such a program > (for free), please mail me. I would greatly appreciate any help. Because some people ask for a summary, here it is. As expected, it seams that there is no such program on the market. --------------------------------------------- > From: > Gustavo de Miranda Seabra > Hi Dr. Heinz, > I would like to thank you for your help. It really helped me. > About your question, I think the GAMESS package has the feature > you´re looking for. It´s free, and you can find it at: > > GAMESS Home Page: > http://www.msg.ameslab.gov/GAMESS/GAMESS.html ----------------------------------------------------------------- > From: > Ioan SILAGHI-DUMITRESCU > Heinz, > Try Mopac6 from the ccl archive. Ioan ------------------------------------------------------------------ > From: > "Peter Hilfenhaus" > Dear Heinz, > > There are some MM packages around but these seem to work just for small organic > systems (often Diels Alder). > I tried the transition state search routine iin UFF2 (from A.K. Rappe, Colorado > State University; you might get it for free, but I am not sure) for oxidative > addition reactions at transition metal complexes and the results were just > poor. > Another possibility could be Frank Jensen (MM2 force field; JACS 1992, 114, > 1596). > > Now I am doing this business in Gaussian. Pretty expensive but it works. > > I would greatly appreciate if you could mail me a summary (I am still looking > for something faster), > > Ciao and Tschuessie, > > Peter ----------------------------------------------------------------------- > From: > "Stavrev, Krassimir" > Heinz: You may with to try the evaluation copy of HyperChem 5.02; it has > TS search in it - www.hyper.com has the directions to the download site. > > Regards, > Krassimir ----------------------------------------------------------------------- > From: > Frank Jensen > Heinz, > I doubt such a stand along package exist, or if it does, that > the authors wnat to give it away for free. > The Gamess-US program has some of the different TS methods you > mentioned included, and since the source code comes for free, you can > at least take a look at that. > Frank ------------------------------------------------------------------------ > From: > TOPPER ROBERT > Hi, > With respect to your CCL question, POLYRATE (by Don Truhlar > and his coworkers at Minnesota) should fill your bill. > > best, > robert topper ------------------------------------------------------------------------ > From: > noertema -A_T- theochem.tu-muenchen.de (Folke Noertemann) > Hello Heinz, > not that I could contribute something really helpful,but as you know I am > currently trying to write such a standalone package by myself (I can > spend now 1day/week in average to do this!) and thus I am interested to > find out if this kind of package already exists ... did you get any responses? > > Greetings from Munich, > Folke ------------------------------------------------------------------------ > From: > Kim Bolton > Dear Heinz, > > I am very interested in the responses that you get to this question. > We are also looking for the same code. > > Kim. kim#* at *#traj.chem.wayne.edu ------------------------------------------------------------------------ Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer {*at*} h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer -x- at -x- CRT.hoechst.com