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Re: POLYMER GEOMETRY OPTIMIZATION

Thomas Pijper
thomaspijper@hotmail.com


Dear sepehr,

Your specified structure does not contain any hydrogen atoms. Perhaps these were lost when converting from one structure format to another?


Kind regards,
Thom



On Tue Jan 27 '15 11:00am, sepehr wrote
---------------------------------------
>Dear All,
>I have been trying to optimize a monomer to study the dynamic of the chains of the polymer later. I have tried many different set up with no luck. I attach an input file and appreciate it a lot if you could take a look at the input file attached and let me know what I am doing wrong or if you could give me a starting point to get the optimizations ruining and converge. My aim is B3LYP set of basis but for now even semi empirical would be good enough. I have tried PM3 also and no luck.

>I have tried Hessian even and copied the last result to the input and still no luck!

>For start I attached an input and output of one of my trials.


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