From owner-chemistry@ccl.net Tue Aug 20 07:21:00 2013 From: "Renier Dreyer renier.dreyer===crunchyard.com" To: CCL Subject: CCL:G: CP2K NOW READY ON CRUNCHYARD Message-Id: <-49095-130820052904-21038-nc2KB1/NdWwT/6tkkI9Pew%server.ccl.net> X-Original-From: "Renier Dreyer" Date: Tue, 20 Aug 2013 05:29:02 -0400 Sent to CCL by: "Renier Dreyer" [renier.dreyer#,#crunchyard.com] CrunchYard has now made CP2k available on our system. The CP2K program performs atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. Computational chemists around the world can now use CP2K the CrunchYard way cost effectively, securely, globally and without the middleman. CP2K provides a general framework for different methods, including DFT (density functional theory) by using a mixed GPW (Gaussian and plane waves) Approach and classical pair and many-body potentials. Start using CP2k resource efficiently right away! Simply register at www.crunchyard.com or contact Dr. Renier Dreyer at +27 (0) 11 717-6379 or renier.dreyer#,#crunchyard.com From owner-chemistry@ccl.net Tue Aug 20 12:54:00 2013 From: "Theodore S. Dibble tsdibble(a)esf.edu" To: CCL Subject: CCL:G: CVT/SCT polyrate2010-A Message-Id: <-49096-130820125335-23359-mtFPxK2BtqZhSIRTJ5gzpQ]-[server.ccl.net> X-Original-From: "Theodore S. Dibble" Date: Tue, 20 Aug 2013 12:53:34 -0400 Sent to CCL by: "Theodore S. Dibble" [tsdibble]=[esf.edu] You need Gaussrate as an interface between G09 and Polyrate. There are other sofware packages for which the Truhlar group provides interfaces, but the interface program is still needed. - Ted Dibble Theodore S. Dibble Chemistry Department SUNY-Environmental Science and Forestry 1 Forestry Drive Syracuse, NY 13210 (315) 470-6596 (315) 470-6856 (fax) http://www.esf.edu/faculty/dibble/ > "Ichraf Oueslati ichraf.oueslati{=}obspm.fr" wrote: > > Sent to CCL by: "Ichraf Oueslati" [ichraf.oueslati*o*obspm.fr] > Dear CCL users, > > I'm trying to calculate rate constants using canonical variational theory > (CVT) with semi-classical tunneling SCT (small curvature tunneling) with > polyrate software 2010-A. > > I have already all needed files : > - The potential and the force constants (Hessian matrix) along the > minimum energy path, > - The gradient, the eigenvector and the frequencies of the > generalized transition state. > > The electronic structure information was generated with Gaussian09. > > Does anyone know how to calculate the rate constants (CVT/SCT) without > using Gaussrate (the interface to Gaussian based on Polyarte 2010-A) ? How > can I use those file as input ? Could someone give me an example ? > > Thanking in advances. > > Ichraf Oueslati > >