CCL:G: Gaussian Error in Internal coordinates

On Sat, May 22, 2010 at 11:22 PM, Ol Ga eurisco1{}pochta.ru <owner-chemistry|,|ccl.net> wrote:

Sent to CCL by: "Ol Ga" [eurisco1[]http://pochta.ru/" target="_blank">pochta.ru]
Dear Vigneshwar Ramakrishnan,

I observed this error. It depends on both options - method + basis. If you choose the level of theory, you should change some positions of atoms - increase slightly some bond lengths. I made this tune of my "tight" structure (changed position of 6 atoms from 100 atoms) and new "expanded" structure converged smoothly without this error.
Anyway, you can optimize your structure on other level and than start the optimization at the desired level of theory from previously optimized point. It is an option.

Sincerely,

Ol Ga

--------------------------------------------------
> From: "Vigneshwar Ramakrishnan vmsrvignesh++gmail.com" <owner-chemistry**ccl.net>
Sent: Saturday, May 22, 2010 12:34 PM
To: "Ga, Ol " <eurisco1**pochta.ru>
Subject: CCL:G: Gaussian Error in Internal coordinates

>
>
> Sent to CCL by: "Vigneshwar Ramakrishnan" [vmsrvignesh##gmail.com]
> Dear All,
>
> I am using (actually, learning!) Gaussian to investigate the properties of DNA. I generated a 2bp-DNA structure and submitted the *.com file with ROM062X/3-21G method. However, I get the following error when the job runs. Could anyone please help me understand the meaning of this error message and give pointers as to how to fix it?
>
> Cartesian Forces: Max 0.107961092 RMS 0.021734872
>
> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
> Berny optimization.
> NTrRot= -1 NTRed= 730 NAtoms= 126 NSkip= 358 IsLin=F
> Error in internal coordinate system.
> Error termination via Lnk1e in /app1/em64t/g09/l103.exe at Sat May 22 16:05:45 2010.
> Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds.
>
>
> Thank you very much,
> Sincerely,
> Vignesh
>
> Graduate Student,
> Dept. of Chem and Biomolecular Engg,
> National University of Singapore.
> Singapore.
>
>
>

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