QMMM-NEB calculation

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saja.mahdizadeh

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Nov 15, 2020, 10:55:08 AM11/15/20
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Hi all,
How geometry optimization of the QM region will be done during the QMMM-NEB calculations? 
The middle images in my calculation have a very short C-H bond (~0.5 angstrom), but calculations could not optimize it after 5 steps. It led to a unreal high activation energy of ~1400 kcal/mol !

Thanks in advance.
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