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POLYMER GEOMETRY OPTIMIZATION

sepehr
stahmase@sfu.ca


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.

This message contains the 2 kb attachment
[ PBI.inp ] Input


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