From owner-chemistry@ccl.net Wed Sep 3 09:06:00 2014 From: "Mozhdeh Mohammadpour mozhdehmohammadpour-*-gmail.com" To: CCL Subject: CCL: Convergence failure Message-Id: <-50473-140903090434-4468-KDoO7DoMXoegMyrFiTjnBw-x-server.ccl.net> X-Original-From: Mozhdeh Mohammadpour Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 3 Sep 2014 17:34:26 +0430 MIME-Version: 1.0 Sent to CCL by: Mozhdeh Mohammadpour [mozhdehmohammadpour^_^gmail.com] lots of work you can do to overcome this problem, 1-Try computing a Hessian from a less expensive method (MM,or HF), and reading that Hessian in for the optimization with your desire method. 2- or in this input you can use SCF=QC 3- using UltraFineGrid 4-if your stucture is openshell, you would choose the nearest optimized closed shell structure bests On 9/3/14, Arash Edrisi arashedr(0)student.uef.fi wrote: > > Sent to CCL by: "Arash Edrisi" [arashedr()student.uef.fi] > To whom it may concern, > > I am working with organometallic complexes and I want to optimize the > structure. But I have a major problem with the optimization of the > structures. > I used the keywords below to launch my calculations; > > #p opt=(cartesian,maxcyc=200) gen gfoldprint pbe1pbe pop=full pseudo=read > scfcyc=2000 > > However all of the calculations turned to fail and did not converge. > I would be thankful if you will help me. > > BR, > Arash> > >