exercises:common:neb
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
exercises:common:neb [2022/09/08 21:10] – [Nudged elastic band] jglan | exercises:common:neb [2022/09/08 21:16] – jglan | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== Nudged elastic band====== | ====== Nudged elastic band====== | ||
- | See [[https:// | + | Regtest see: [[https:// |
+ | Manual see: [[https:// | ||
+ | |||
+ | Reference: | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[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:// | 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:// |
exercises/common/neb.txt · Last modified: 2022/09/08 21:16 by jglan