CCL:G: OPTIMIZATION PROBLEM

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 <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=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.>>

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_____________________________

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
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E-mail: groos(a)vub.ac.be

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