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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.
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[ PBI.inp ] Input |
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Tue Jan 27 '15 11:00am
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