From owner-chemistry@ccl.net Mon Sep 1 09:57:00 2014 From: "Renier Dreyer renier.dreyer%crunchyard.com" To: CCL Subject: CCL:G: CP2K 2.5.1 Now on CrunchYard Message-Id: <-50460-140901093756-29830-hxLVHsIUISI7EyRP7MOb/A**server.ccl.net> X-Original-From: "Renier Dreyer" Date: Mon, 1 Sep 2014 09:37:52 -0400 Sent to CCL by: "Renier Dreyer" [renier.dreyer()crunchyard.com] CrunchYard is pleased to announce that the latest version of CP2K (2.5.1) is now available on their HPC platform. 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 Mon Sep 1 12:09:00 2014 From: "m.karthikeyan karthincl-x-gmail.com" To: CCL Subject: CCL: sample files for reaction modeling using QM/QC Message-Id: <-50461-140901090007-27135-eIMAdVTXintOwPkzbC26Pw]*[server.ccl.net> X-Original-From: "m.karthikeyan" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 01 Sep 2014 18:25:11 +0530 MIME-Version: 1.0 Sent to CCL by: "m.karthikeyan" [karthincl!=!gmail.com] I need some sample files for reaction modeling and building IRC using QM/QC approaches. I am likely to use Spartan / Jaguar and G09 for the same. You may send the link to tutorials/publications for the same if available. Thanks in advance Sincerely M.Karthikeyan email : karthincl]-[gmail.com / m.karthikeyan]-[ncl.res.in Principal Scientist CSIR-National Chemical Laboratory http://moltable.ncl.res.in/