From owner-chemistry@ccl.net Fri Nov 28 15:16:00 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor*_*fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: Solid state DFT Gaussian 09w Message-Id: <-50783-141128151049-15291-lh9FDXCUFRGoU9H75lzgPA!^!server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Fri, 28 Nov 2014 20:56:03 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-$-fluor.quimica.uniovi.es] On Fri, Nov 28, 2014 at 08:55:07PM +0530, Partha Sengupta anapspsmo**gmail.com wrote: > Friends, I want to calculate the electronic properties of a single crystal > system containing Cu, Pt as central atom. > How can I start the calculation in Gaussian 09w? > Please tell me the route section. g09 can do solids but it is certainly not a solid state code. There are many solid state codes that could serve you better and many are available for free on an academic environment. To name a few: siesta, wien2k, elk, quantum espresso, crystal09, ... Regards, Dr. Víctor Luaña -- \|/a "After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor[-]fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)