From owner-chemistry@ccl.net Thu May 23 00:42:00 2013 From: "Bert de Jong bert.dejong+/-pnnl.gov" To: CCL Subject: CCL: Open-source NWChem 6.3 available Message-Id: <-48724-130522162008-24325-mhmGvCWKb97lUG8JeArnAA:+:server.ccl.net> X-Original-From: "Bert de Jong" Date: Wed, 22 May 2013 16:20:07 -0400 Sent to CCL by: "Bert de Jong" [bert.dejong[A]pnnl.gov] The NWChem open-source develoepr consortium has released version 6.3 of its premier computational chemistry software with an extensive suite of new capabilities. NWChem allows researchers to tackle large complex and challenging molecular-scale scientific problems in the areas of catalysis, materials, geochemistry and biochemistry on highly scalable, parallel computing platforms to obtain the fastest time-to-solution. NWChem 6.3 includes a new real-time, time-dependent density functional theory capability developed by Ken Lopata, EMSLs first William Wiley Distinguished Postdoctoral Fellow. This capability allows researchers to probe the ultrafast dynamical behavior of molecules and materials in response to an applied electric field. With this release, researchers will for the first time be able to perform large scale coupled cluster with perturbative triples calculations utilizing the NVIDIA GPU technology. A highly scalable multi-reference coupled cluster capability will also be available in NWChem 6.3. EMSL Computing greatly expanded NWChem 6.3 plane wave capability with access to a large set of density functional and pseudopotentials or effective potentials, and a more extensive suite of functionality for the projector augmented wave methodology. In addition, NWChem 6.3 includes a new set of reaction path methodologies, tools for various spectroscopies. The software is now supported on IBM BlueGene/Q, Cray Aries and Gemini, and on InfiniBand utilizing QLogic network cards. The software, released under the Educational Community License 2.0, can be downloaded from the NWChem website at nwchem-sw.org. From owner-chemistry@ccl.net Thu May 23 08:23:01 2013 From: "Lothar Terfloth terfloth{:}molecular-networks.com" To: CCL Subject: CCL: JSME - a free molecule editor in JavaScript Message-Id: <-48725-130523051336-14549-VCjg7WvqRuSdtEA8cdS1Bw*server.ccl.net> X-Original-From: "Lothar Terfloth" Date: Thu, 23 May 2013 05:13:35 -0400 Sent to CCL by: "Lothar Terfloth" [terfloth++molecular-networks.com] An application that makes use of the new JSME molecule editor is the free-of- charge CORINA online service on the web server of Molecular Networks. This service simultaneously generates and displays 3D structures while sketching the molecule. Please visit www.molecular-networks.com/online_demos/corina_demo_interactive and test the 3D structure generator CORINA service in the interactive mode using the JavaScript applications JSME and JSmol. Your Molecular Networks team From owner-chemistry@ccl.net Thu May 23 12:54:00 2013 From: "Puneet Gupts puneetg.iitk{=}gmail.com" To: CCL Subject: CCL:G: Computing Resonance Raman Intensity Message-Id: <-48726-130523125202-18546-eFNcstYRmfpuOYgahVEmUA * server.ccl.net> X-Original-From: "Puneet Gupts" Date: Thu, 23 May 2013 12:52:00 -0400 Sent to CCL by: "Puneet Gupts" [puneetg.iitk=-=gmail.com] Dear All, I would like to compute Resonance Raman (RR) intensity in a metal-ligand complex. As far as I know Gaussian09 calculates only pre-RR intensity. Could somebody please tell me any freely available computational program to calculate RR intensity. Thanks in advance. Regards, Puneet From owner-chemistry@ccl.net Thu May 23 14:21:00 2013 From: "Frank Neese Frank.Neese!^!cec.mpg.de" To: CCL Subject: CCL:G: Computing Resonance Raman Intensity Message-Id: <-48727-130523142006-32162-E2BZrZq/yhCXlBVhgK1zuQ[a]server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-15"; format=flowed Date: Thu, 23 May 2013 15:19:42 -0300 MIME-Version: 1.0 Sent to CCL by: Frank Neese [Frank.Neese ~ cec.mpg.de] ORCA is freely available and will do a good job in resonance Raman calculations. check www.http://cec.mpg.de/ > Sent to CCL by: "Puneet Gupts" [puneetg.iitk=-=gmail.com] > Dear All, > > I would like to compute Resonance Raman (RR) intensity in a metal-ligand complex. As far as I know Gaussian09 calculates only pre-RR intensity. Could somebody please tell me any freely available computational program to calculate RR intensity. > > Thanks in advance. > > Regards, > Puneet> > -- ------------------------------------------------------------------------- Prof. Dr. Frank Neese - Director - Max-Planck Institute for Chemical Energy Conversion Stiftstr. 34-36 D-45470 Mülheim an der Ruhr Germany E-Mail: Frank.Neese|*|cec.mpg.de -------------------------------------------------------------------------