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zhengpc3505

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[求助] 为什么过渡态在HF找到了,DFT下就没有了?

Sample Text如题:我在HF/6-311+G**下得到了过渡态,频率和IRC都验证是对的,但是同样的结构进一步用DFT/6-311+G**下为什么就没有了呢?
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zhengpc3505(金币+1): thank you 2011-04-22 20:30:24
HF and MP2 tend to overestimate the barrier height(BH), thus may give unexisted TS
while DFT mehtods generally underestimate the BH, thus may fail to give TS with small BH,
you can thy MP2, or even higher levels methods
to realize something, never complain too much about the effort, you have no right to say you don't like.
2楼2011-04-22 20:26:36
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