From owner-chemistry- at -ccl.net Fri Nov 18 12:51:00 2011 From: "Adam Tenderholt atenderholt+*+gmail.com" To: CCL Subject: CCL:G: Fragment calculation Message-Id: <-45900-111118123101-1118-rjiNxuItwFaQHg4vf19zBA(-)server.ccl.net> X-Original-From: Adam Tenderholt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 18 Nov 2011 09:30:53 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt ~~ gmail.com] There's also NWChem, which has implemented the constrained DFT methodology for this purpose. Adam On Thu, Nov 17, 2011 at 10:12 AM, Partha P Kundu partha1kundu[A]yahoo.com wrote: > > Sent to CCL by: "Partha P Kundu" [partha1kundu=-=yahoo.com] > Dear All, > I want to optimize a structure with different charge on different parts of system. Is it possible to do in Gaussian 03? > Thanks in advance. > Partha.>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > >