CCL:G: OPTIMIZATION PROBLEM

[partha kundu <partha1kundu/a\yahoo.com>]

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    2.35727072
 Cl                 0.40206012   -5.72017854    2.49396286
 Cl                 1.00016821   -2.12566780    2.92423554
 Cl                -2.50292042   -1.24074806    2.22057858
 Cl                -0.43020500   -3.31734213   -0.23761836
 Cl                -1.67065530   -3.64358447    4.95215980
 Cl                -3.10102851   -4.83525880    1.79030589

 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:\G03W\l508.exe at Thu Nov 03 11:48:56 2011.


Please help. Thanks in advance.
regards.
Partha.



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