From owner-chemistry@ccl.net Wed Sep 3 09:40:00 2014 From: "Ahmad.Ziaee Ahmad.Ziaee(0)ul.ie" To: CCL Subject: CCL:G: Convergence failure Message-Id: <-50474-140903092352-14174-Pw2N6q4E+lZQRme0ftyf7w]![server.ccl.net> X-Original-From: "Ahmad.Ziaee" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 3 Sep 2014 13:23:44 +0000 MIME-Version: 1.0 Sent to CCL by: "Ahmad.Ziaee" [Ahmad.Ziaee * ul.ie] Hi Arash, 1- You should use maxcycle=N instead of maxcyc=N keyword 2- You should write the scf cycles like this: scf=maxcycle=N 3- As far as I know 'gen' keyword is useful when you want to introduce your own basis set in the Gaussian but here I see that you have use a Gaussian integrated functional and basis set. Moreover, is you are going to use your own basis set you should be much more careful about its input I recommend you to use this link for more information on input style: http://www.gaussian.com/g_tech/g_ur/k_gen.htm Hope it would be helpful for you. Best regards, Ahmad -----Original Message----- > From: owner-chemistry+ahmad.ziaee==ul.ie__ccl.net [mailto:owner-chemistry+ahmad.ziaee==ul.ie__ccl.net] On Behalf Of Arash Edrisi arashedr(0)student.uef.fi Sent: 03 September 2014 10:06 To: Ahmad.Ziaee Subject: CCL: Convergence failure 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, Arashhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt