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Re: SAMPLE IS NOT GETTING OPTIMIZED AT ALL...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

use coord=unique. Recent Firefly builds force exetyp=check
for coord=cart jobs. For those who absolutely need coord=cart
and know what they do there is also the undocumented way how
to force coord=cart jobs to run.

Kind regards,
Alex Granovsky


On Mon Sep 9 '13 8:09am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Sir,
>Please find attached a sample file of Boron nanotube. I have failed for the nth time to get it optimized. I want its Hessian too. Please help me in finding out what is wrong with it. In addition I would say that it is really taking long to optimize it. Could you throw some light on how to make it faster?

>Regards,


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