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smartly

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[交流] 【求助】关于计算分子能垒的问题

我是新手，想计算分子内部转动的能垒。。请问要做哪些计算？
需要算过渡态吗？是用到哪些关键词，是Scan， IRC还是IRCMax？
大家帮帮忙，提供些思路，我看说明书看的比较晕啊。。。

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1楼 2011-01-12 11:25:21

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manson1998

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heyo_123(金币+1):Thank U！ 2011-01-12 13:03:28
smartly(金币+2):十分感谢 2011-01-12 15:49:53

first optimize the reactant and the product (after rotation)

then use SCAN or Modredundant to calculate the energy of each stationary point along the rotation (according to the specific molecule and calculation); find the stationary point with the highest energy.

last use TS (no freeze or limitation) to get the transition state based on the structure with top energy obtained from SCAN or Modredundant.

Freq and IRC confirmation is necessary.

In a word, such rotational transition state is difficult to obtain. Maybe u have to do a lot of tries.

Good luck!