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jerryeast

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[交流] Castep过渡态寻找

读到一篇研究Pt催化氧化CO的文献中说他这样寻找过渡态的：
In this approach, we keep the C-O(a) distance fixed at preselected values, and minimize the total energy with respect to all remaining orthogonal degrees of freedom. In particular this means that the molecules are free to rotate and translate subject to the above constraint, and in addition the surface Pt atoms are allowed to relax. The transition state (TS) is identified by requiring (a) that the ionic forces at the TS vanish and (b) that the TS is a maximum along the reaction coordinate [i.e., C-O(a) distance], but a minimum with respect to all remaining degrees of freedom. The resulting pathway gave a smooth passage from the initial to final state, which is shown in a series of snapshots in Fig. 2.

这段的意思是不是这样的？：固定C-O键的键长，其他的都不限制，然后在不同的键长下进行表面结构的优化，得到不同键长下表面优化后的能量，然后这些能量对键长的作图就是反应历程中能量的变化，其中能量最高点就是达到过渡的activation barrier。

我知道Castep本身有自动寻找过渡态的方法，那它使用的方法是不是上述？

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