NEB calculation for molecular rotation

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zhangj
Posts: 12
Joined: Mon May 21, 2007 1:54 am

NEB calculation for molecular rotation

Post by zhangj »

Dear Graeme,

Does NEB method work for the TS searching in bond rotation? For example, I want to calcuculate the energy barrier of C-C bond rotation in ethonal, however, the results of neb calculation is quite strange. After several hundreds steps, I cannot find obvious high energy point, the energy goes down monotonously.

Thanks a lot
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