From owner-chemistry |-at-| ccl.net Fri Nov 4 15:54:01 2011 From: "John McKelvey jmmckel!A!gmail.com" To: CCL Subject: CCL:G: OPTIMIZATION PROBLEM Message-Id: <-45827-111104154544-21197-8UBvoV/Hs7aRqAksO07kdA.-!at!-.server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=000e0cd25c22eddf7a04b0edf2d3 Date: Fri, 4 Nov 2011 15:45:36 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel.().gmail.com] --000e0cd25c22eddf7a04b0edf2d3 Content-Type: text/plain; charset=ISO-8859-1 I agree on the comment about the basis... I would also add at least one set of diffuse fns because of the -4 charge... John McKelvey On Fri, Nov 4, 2011 at 1:41 PM, Goedele Roos groosa/vub.ac.be < owner-chemistry()ccl.net> wrote: > > 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 < > owner-chemistry-x-ccl.net> 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:> >> > >>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use>> > >> > >> > > > > _____________________________ > > 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(a)vub.ac.be> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel()gmail.com --000e0cd25c22eddf7a04b0edf2d3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I agree on the comment about the basis... I would also add at least one set= of diffuse fns because of the -4 charge...

John McKelvey

On Fri, Nov 4, 2011 at 1:41 PM, Goedele Roos groosa= /vub.ac.be <owner-chemistry()ccl.net> = wrote:

Sent to CCL by: Goedele Roos [groos{:}vub.ac.be]
Hi,

try opt=3Dtight

and a larger basis set on the Cl

Goedele

>Hi,
>I have tried with scf=3Dtight, but it didn't work. What is happenin= g is 4 Cl atom is going far apart from each other. But its crystal structur= e shows it should be stable structure.Please help.
>regards.
>Partha
>
>
>
>________________________________
>From: partha kundu <partha1kundu() yahoo.com>
>To: CCL Subscribers <chemistry() ccl.net>
>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 <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 used when the sta= ndard scf calculation fails.=A0
>
>
>Also, have you considered a slightly larger basis set on those=A0chlori= nes? That seems like a very small basis set.
>
>
>Bradley Welch=A0
>
>
>On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <owner-chemistry-x-ccl.net>= 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=3Dcd.chk
>>%mem=3D200MW
>>%nproc=3D4
>>#opt b3lyp/gen pseudo=3Dread scf=3Dqc nosym
>>
>>Title Card Required
>>
>>=A0-4 1
>>=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.05043015 =A0 -3= .48046330 =A0 =A0235727072
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.40206012 =A0 -5.72017854 = =A0 =A0249396286
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.00016821 =A0 -2.12566780 = =A0 =A0292423554
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.50292042 =A0 -1.24074806 = =A0 =A0222057858
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.43020500 =A0 -3.31734213 = =A0 -0.23761836
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.67065530 =A0 -3.64358447 = =A0 =A0495215980
>>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.10102851 =A0 -4.83525880 = =A0 =A0179030589
>>
>>=A0Cl 0
>>=A03-21G
>>=A0****
>>=A0Cd 0
>>=A0LANL2DZ
>>=A0****
>>
>>=A0Cd
>>=A0LANL2DZ
>>
>>Last few lines of my output is saying
>>
>>Linear equations converged to 2.037D-10 2.037D-09 after =A0 3 itera= tions.
>>=A0Search did not lower the energy significantly.
>>=A0No lower point found -- try reversing direction.
>>=A0Search did not lower the energy significantly.
>>=A0No lower point found -- switch to scaled steepest descent.
>>=A0Search did not lower the energy significantly.
>>=A0Scaled steepest descent with Shift=3D0.000 failed.
>>=A0Search did not lower the energy significantly.
>>=A0Scaled steepest descent with Shift=3D0.025 failed.
>>=A0Search did not lower the energy significantly.
>>=A0Scaled steepest descent with Shift=3D0.050 failed.
>>=A0Search did not lower the energy significantly.
>>=A0Scaled steepest descent with Shift=3D0.075 failed.
>>=A0Search did not lower the energy significantly.
>>=A0No lower point found -- switch to steepest descent.
>>=A0Search did not lower the energy significantly.
>>=A0No lower point found -- run aborted.
>>=A0Error 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:
>>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message >>
>>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use
>>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message= >>=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml>= >
>>=A0 =A0 =A0http://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.structur= albiology.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 6293= 312
fax: +32 2 629331= 7
E-mail: groos(a)vub.ac.be



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--
John McKelv= ey
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