From owner-chemistry@ccl.net Fri Nov 4 12:07:01 2011 From: "partha kundu partha1kundu_+_yahoo.com" To: CCL Subject: CCL:G: OPTIMIZATION PROBLEM Message-Id: <-45825-111104075014-1981-1R4IqcLSQ7t8nU1vHTpwLA~~server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary="-1954125558-1430063461-1320407402=:11715" Date: Fri, 4 Nov 2011 17:20:02 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu-,-yahoo.com] ---1954125558-1430063461-1320407402=:11715 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi,=0AI have tried with scf=3Dtight, 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.=0Aregards.=0APartha=0A=0A= =0A=0A________________________________=0AFrom: partha kundu =0ATo: CCL Subscribers =0ASent: Friday, 4 Novem= ber 2011 9:13 AM=0ASubject: Re: CCL:G: OPTIMIZATION PROBLEM=0A=0A=0AThank y= ou Bradley for your help. I will try and let you know.=0Aregards.=0APartha.= =0A=0A=0A________________________________=0AFrom: Bradley Welch bwelch5]![s= lu.edu =0ATo: "Kundu, Partha Pratim " =0ASent: Thursday, 3 November 2011 5:57 PM=0ASubject: C= CL:G: OPTIMIZATION PROBLEM=0A=0A=0AHave you tried using scf=3Dtight. Usuall= y scf=3Dqc is used when the standard scf calculation fails.=A0=0A=0A=0AAlso= , have you considered a slightly larger basis set on those=A0chlorines? Tha= t seems like a very small basis set.=0A=0A=0ABradley Welch=A0=0A=0A=0AOn Th= u, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com wrote:=0A=0A=0A>Sent to CCL by: "Partha p kundu" [partha1= kundu-*-yahoo.com]=0A>Dear All,=0A>I have some problem in optimizing a geom= etry. My input file is the following.=0A>=0A>=0A>%chk=3Dcd.chk=0A>%mem=3D20= 0MW=0A>%nproc=3D4=0A>#opt b3lyp/gen pseudo=3Dread scf=3Dqc nosym=0A>=0A>Tit= le Card Required=0A>=0A>=A0-4 1=0A>=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.= 05043015 =A0 -3.48046330 =A0 =A02.35727072=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 0.40206012 =A0 -5.72017854 =A0 =A02.49396286=0A>=A0Cl =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 1.00016821 =A0 -2.12566780 =A0 =A02.92423554=0A>=A0Cl = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.50292042 =A0 -1.24074806 =A0 =A02.2205785= 8=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.43020500 =A0 -3.31734213 =A0 -= 0.23761836=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.67065530 =A0 -3.64358= 447 =A0 =A04.95215980=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.10102851 = =A0 -4.83525880 =A0 =A01.79030589=0A>=0A>=A0Cl 0=0A>=A03-21G=0A>=A0****=0A>= =A0Cd 0=0A>=A0LANL2DZ=0A>=A0****=0A>=0A>=A0Cd=0A>=A0LANL2DZ=0A>=0A>Last few= lines of my output is saying=0A>=0A>Linear equations converged to 2.037D-1= 0 2.037D-09 after =A0 3 iterations.=0A>=A0Search did not lower the energy s= ignificantly.=0A>=A0No lower point found -- try reversing direction.=0A>=A0= Search did not lower the energy significantly.=0A>=A0No lower point found -= - switch to scaled steepest descent.=0A>=A0Search did not lower the energy = significantly.=0A>=A0Scaled steepest descent with Shift=3D0.000 failed.=0A>= =A0Search did not lower the energy significantly.=0A>=A0Scaled steepest des= cent with Shift=3D0.025 failed.=0A>=A0Search did not lower the energy signi= ficantly.=0A>=A0Scaled steepest descent with Shift=3D0.050 failed.=0A>=A0Se= arch did not lower the energy significantly.=0A>=A0Scaled steepest descent = with Shift=3D0.075 failed.=0A>=A0Search did not lower the energy significan= tly.=0A>=A0No lower point found -- switch to steepest descent.=0A>=A0Search= did not lower the energy significantly.=0A>=A0No lower point found -- run = aborted.=0A>=A0Error termination via Lnk1e in C:\G03W\l508.exe at Thu Nov 0= 3 11:48:56 2011.=0A>=0A>=0A>Please help. Thanks in advance.=0A>regards.=0A>= Partha.=0A>=0A>=0A>=0A>-=3D This is automatically added to each message by = the mailing script =3D-=0A>=0A>E-mail to subscribers: CHEMISTRY-x-ccl.net o= r use:=0A>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A= >E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use=0A>=A0 =A0 = =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>Subscribe/Unsubsc= ribe:=0A>=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml=0A>=0A>Bef= ore posting, check wait time at: http://www.ccl.net=0A>=0A>Job: http://www.= ccl.net/jobs=0A>Conferences: http://server.ccl.net/chemistry/announcements/= conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/searchccl= /index.shtml=0A>=0A>=A0 =A0 =A0http://www.ccl.net/spammers.txt=0A>=0A>RTFI:= http://www.ccl.net/chemistry/aboutccl/instructions/=0A>=0A>=0A> ---1954125558-1430063461-1320407402=:11715 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,=
I have tried with scf=3Dtight, 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

<= div style=3D"font-family: times new roman,new york,times,serif; font-size: = 12pt;">

From: partha kundu <partha1kundu**yah= oo.com>
To: CCL Subs= cribers <chemistry**ccl.net>
= Sent: Friday, 4 November 2011 9:13 AM
Subject: Re: CCL:G: OPTIMIZATION PROBLEM

<= div id=3D"yiv778055070">
Thank you Bradley for your help. I will try= and let you know.
regards.
P= artha.
From: Bradley = Welch bwelch5]![slu.edu <owner-chemistry**ccl.net>
To: "Kundu, Partha Pratim " <= partha1kundu**yahoo.com>
Sent: Thursday, 3 November 2011 5:57 PM
Subject: CCL:G: OPTIMIZATION PROBLEM

Have you tried using scf=3Dtight. Usually scf=3Dqc is u= sed when the standard scf calculation fails. 


<= /div>
Also, have you considered a slightly larger basis set on those&nb= sp;chlorines? That seems like a very small basis set.
=0A


Bradley Welch 

On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com= <ow= ner-chemistry-x-ccl.net> wrote:
=0A

=0ASent to CCL by: "Part= ha p kundu" [partha1kundu-*-yahoo.com]
=0ADear All,
=0AI have some problem i= n optimizing a geometry. My input file is the following.
=0A
=0A
= =0A%chk=3Dcd.chk
=0A%mem=3D200MW
=0A%nproc=3D4
=0A#opt b3lyp/gen p= seudo=3Dread scf=3Dqc nosym
=0A
=0ATitle Card Required
=0A
=0A =  -4 1
=0A Cd               =  -1.05043015   -3.48046330    2.35727072
=0A Cl=                 0.40206012   = -5.72017854    2.49396286
=0A Cl       &nb= sp;         1.00016821   -2.12566780    = 2.92423554
=0A Cl               =  -2.50292042   -1.24074806    2.22057858
=0A Cl=                -0.43020500   = -3.31734213   -0.23761836
=0A Cl         &= nbsp;      -1.67065530   -3.64358447    4.952= 15980
=0A Cl                = ;-3.10102851   -4.83525880    1.79030589
=0A
=0A = Cl 0
=0A 3-21G
=0A ****
=0A Cd 0
=0A LANL2D= Z
=0A ****
=0A
=0A Cd
=0A LANL2DZ
=0A
=0AL= ast few lines of my output is saying
=0A
=0ALinear equations converge= d to 2.037D-10 2.037D-09 after   3 iterations.
=0A Search did = not lower the energy significantly.
=0A No lower point found -- try= reversing direction.
=0A Search did not lower the energy significa= ntly.
=0A No lower point found -- switch to scaled steepest descent= .
=0A Search did not lower the energy significantly.
=0A Sc= aled steepest descent with Shift=3D0.000 failed.
=0A Search did not= lower the energy significantly.
=0A Scaled steepest descent with S= hift=3D0.025 failed.
=0A Search did not lower the energy significan= tly.
=0A Scaled steepest descent with Shift=3D0.050 failed.
=0A&= nbsp;Search did not lower the energy significantly.
=0A Scaled stee= pest descent with Shift=3D0.075 failed.
=0A Search did not lower th= e energy significantly.
=0A No lower point found -- switch to steep= est descent.
=0A Search did not lower the energy significantly.
= =0A No lower point found -- run aborted.
=0A Error termination= via Lnk1e in C:\G03W\l508.exe at Thu Nov 03 11:48:56 2011.
=0A
=0A=0APlease help. Thanks in advance.
=0Aregards.
=0APartha.
=0A=0A
=0A
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