"Deviation too large for solvent" in NEB calculation


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7:50:59 AM PDT - Mon, Aug 27th 2012
Are the product QM struectures replaced by the QM interpolation structure?
Hi Marat,

According your above explaination, for the rst files sys_neb006.rst, ...., sys_neb010.rst, the QM structure in these files are replaced by the interpolation QM structure?

Thanks,

wjb0920