From owner-chemistry@ccl.net Fri Nov 4 13:47:01 2011 From: "Goedele Roos groos\a/vub.ac.be" To: CCL Subject: CCL:G: OPTIMIZATION PROBLEM Message-Id: <-45826-111104134141-5040-MusxCT+M0EJY1lqAFhqaWA,,server.ccl.net> X-Original-From: Goedele Roos Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1" Date: Fri, 04 Nov 2011 18:41:33 +0100 MIME-Version: 1.0 Sent to CCL by: Goedele Roos [groos{:}vub.ac.be] Hi, try opt=tight and a larger basis set on the Cl Goedele >Hi, >I have tried with scf=tight, but it didn't work. What is happening is 4 Cl atom is going far apart from each other. But its crystal structure shows it should be stable structure.Please help. >regards. >Partha > > > >________________________________ >From: partha kundu >To: CCL Subscribers >Sent: Friday, 4 November 2011 9:13 AM >Subject: Re: CCL:G: OPTIMIZATION PROBLEM > > >Thank you Bradley for your help. I will try and let you know. >regards. >Partha. > > >________________________________ >From: Bradley Welch bwelch5]![slu.edu >To: "Kundu, Partha Pratim " >Sent: Thursday, 3 November 2011 5:57 PM >Subject: CCL:G: OPTIMIZATION PROBLEM > > >Have you tried using scf=tight. Usually scf=qc is used when the standard scf calculation fails.  > > >Also, have you considered a slightly larger basis set on those chlorines? That seems like a very small basis set. > > >Bradley Welch  > > >On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com wrote: > > >>Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com] >>Dear All, >>I have some problem in optimizing a geometry. My input file is the following. >> >> >>%chk=cd.chk >>%mem=200MW >>%nproc=4 >>#opt b3lyp/gen pseudo=read scf=qc nosym >> >>Title Card Required >> >> -4 1 >> Cd                -1.05043015   -3.48046330    235727072 >> Cl                 0.40206012   -5.72017854    249396286 >> Cl                 1.00016821   -2.12566780    292423554 >> Cl                -2.50292042   -1.24074806    222057858 >> Cl                -0.43020500   -3.31734213   -0.23761836 >> Cl                -1.67065530   -3.64358447    495215980 >> Cl                -3.10102851   -4.83525880    179030589 >> >> Cl 0 >> 3-21G >> **** >> Cd 0 >> LANL2DZ >> **** >> >> Cd >> LANL2DZ >> >>Last few lines of my output is saying >> >>Linear equations converged to 2.037D-10 2.037D-09 after   3 iterations. >> Search did not lower the energy significantly. >> No lower point found -- try reversing direction. >> Search did not lower the energy significantly. >> No lower point found -- switch to scaled steepest descent. >> Search did not lower the energy significantly. >> Scaled steepest descent with Shift=0.000 failed. >> Search did not lower the energy significantly. >> Scaled steepest descent with Shift=0.025 failed. >> Search did not lower the energy significantly. >> Scaled steepest descent with Shift=0.050 failed. >> Search did not lower the energy significantly. >> Scaled steepest descent with Shift=0.075 failed. >> Search did not lower the energy significantly. >> No lower point found -- switch to steepest descent. >> Search did not lower the energy significantly. >> No lower point found -- run aborted. >> Error termination via Lnk1e in C:G03Wl508.exe at Thu Nov 03 11:48:56 2011. >> >> >>Please help. Thanks in advance. >>regards. >>Partha.>> >>E-mail to subscribers: CHEMISTRY-x-ccl.net or use: >>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message >> >>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use >>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message>>     http://www.ccl.net/chemistry/sub_unsub.shtml>> >>     http://www.ccl.net/spammers.txt>> >> >> > _____________________________ Goedele Roos, PhD Department of General Chemistry http://we.vub.ac.be/~algc/ VIB, Department of Structural Biology, Vrije Universiteit Brussel | http://www.structuralbiology.be/ Brussels Center for Redox Biology | http://redox.vub.ac.be/ Vrije Universiteit Brussel, Building G, room 10G714 Pleinlaan 2, 1050 Brussels,Belgium phone: +32 2 6293312 fax: +32 2 6293317 E-mail: groos_-_vub.ac.be