Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following
The climbing image nudged elastic band method (CI-NEB) is used to identify reaction coordinates and to find saddle points representing transition states of reactions. It can make efficient use of parallel computing as the calculations of the discretization points, the so-called images, can be carrie...
Main Authors: | , , , , , , |
---|---|
Format: | Dataset |
Language: | unknown |
Published: |
2021
|
Subjects: | |
Online Access: | https://doi.org/10.1021/acs.jctc.1c00462.s002 |