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Re^2: Long time optimization

Khimich
khimich@kinet.chem.msu.ru


Thanks for the reply.
But all bond lengths in the ring ~1.4 A and the geometry is close to optimal. But 55 steps of optimization has led to a decrease in energy by only ~0.4 kcal / mol.


On Sat Feb 26 '11 0:06am, Amir Nasser Shamkhali wrote
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>Your input structure is too far from an actual structure. For instance, the C-C bond length is 2.65 angstrom in the ring.
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