Abstract
The minimum energy path (MEP) between a given initial and final state of a transition was found by using an improved way of estimating the local tangent in the nudged elastic band (NEB) method. The accurate energy and configuration for the saddle point was found by using the dimer method. The NEB was used to get the rough estimate of the shape of the MEP, and a search for the saddle point using the dimer method was found to cut the overall computational effort.
| Original language | English |
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| Pages (from-to) | 9978-9985 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 113 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 8 Dec 2000 |