exercises:common:neb
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exercises:common:neb [2022/09/08 15:23] – jglan | exercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan | ||
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====== Nudged elastic band====== | ====== Nudged elastic band====== | ||
- | This exercise is adopted from [[exercises:2019_uzh_acpc2: | + | Regtest see: |
+ | [[https:// | ||
+ | Manual see: | ||
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+ | [[https:// | ||
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+ | Reference: | ||
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+ | [[https:// | ||
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+ | [[https:// | ||
===== Introduction ===== | ===== Introduction ===== | ||
+ | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include [[https:// | ||
+ | |||
+ | {{: | ||
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+ | < | ||
+ | </ | ||
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+ | Mathematically, | ||
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+ | 1. The gradient should be zero, $\frac{dE}{dr} = 0 $ | ||
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+ | 2. The sign of Hessian should be negative, | ||
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+ | 3. Only ONE negative (imaginary) frequency | ||
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===== Exercies ===== | ===== Exercies ===== |
exercises/common/neb.txt · Last modified: 2022/09/08 21:16 by jglan