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Re^2: Geometry Optimization does not converged after many iterations

benjoe rey

Hi Amir.

Have you tried increasing the maximum number of iterations? I don't know but sometimes, depending on the quality of your input structure, optimizations needs more steps than the default values.


On Fri Oct 8 '10 4:12pm, Amir Nasser Shamkhali wrote
>Also I attach the LIB file for basis set.

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