From owner-nwchem-users@emsl.pnl.gov Wed Feb 27 16:53:53 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m1S0rqnH009842 for ; Wed, 27 Feb 2008 16:53:53 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m1S0rqSq009841 for nwchem-users-outgoing-0915; Wed, 27 Feb 2008 16:53:52 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 2.8 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAPmUxUeGVHcGgGdsb2JhbACQaAEBCQQGAgUKGJ1GAYF5 X-IronPort-AV: E=Sophos;i="4.25,416,1199692800"; d="scan'208";a="44757983" X-Umn-Remote-Mta: [N] user-38q41gq.cable.mindspring.com [209.162.6.26] #+TS+AU+HN From: "Donald G. Truhlar" To: "Ling, Sanliang" In-Reply-To: Subject: [NWCHEM] IRC calculations with NWCHEM References: Message-Id: <176C63F8-398A-459D-819F-142D38898E5A@umn.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Mime-Version: 1.0 (Apple Message framework v919.2) Date: Wed, 27 Feb 2008 18:53:46 -0600 Cc: nwchem-users@emsl.pnl.gov X-Mailer: Apple Mail (2.919.2) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Sanliang, You might look into the DIRDYVTST interface of NWChem. A description may be found at http://comp.chem.umn.edu/dirdyvtst/ as well as in the NWChem manual. It used to be section 37.2 of the manual, but now it is section 38.1. See especially Section 38.1.3.5.3 of the NWChem manual. DIRDYVTST supports four different algorithms for running an MEP. Note that among VTST developers and many other kineticists, the IRC is usually called by its older name of MEP (minimum energy path); both names denote the path of steepest descent in isoinertial (i.e., mass- weighted or mass-scaled) coordinates. Another way to run an MEP in conjunction with NWChem is to use NWChemRate, which is described at (and available from): http://comp.chem.umn.edu/nwchemrate/ NWChemRate is fairly new and is up-to-date on POLYRATE options, and it has a rather complete manual with illustrative test tuns. The NWChemRate developers at the University of Minnesota would be interested in hearing your experiences, good or bad, in using this code and also hearing any suggestions to improve it or improve the manual. NWChemRate currently supports several high-level algorithms for running an MEP, and it can be used with any of the density functionals in the NWCHEM package (including M05-2X and M06-2X) or with the MP2 ab initio method. *********************************************************************************** Donald G. Truhlar truhlar@umn.edu [editorial: editor@chem.umn.edu] http://comp.chem.umn.edu/Truhlar Regents Professor of Chemistry, Chemical Physics, Nanoparticle Science and Engineering, and Scientific Computation Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455 Phone 612-624-7555 Fax 612-626-9390 Secretary: Flurnia Hadley-Davis (davis@chem.umn.edu) *********************************************************************************** On Feb 27, 2008, at 12:34 PM, Ling, Sanliang wrote: > I want to know if NWCHEM is capable of doing intrinsic reaction > coordinate (IRC) calculations. If not, does the development team > have any plan to include it in NWCHEM in the near future? > > Thanks, Sanliang >