Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

• Main Authors: Vilhjálmur Ásgeirsson (7854128), Benedikt Orri Birgisson (11150612), Ragnar Bjornsson (1303791), Ute Becker (736439), Frank Neese (736441), Christoph Riplinger (1609360), Hannes Jónsson (1847959)
• Format: Other Non-Article Part of Journal/Newspaper
• Language: unknown
• Published: 2021
• Subjects: Biophysics; Biochemistry; Medicine; Sociology; Computational Biology; Space Science; Biological Sciences not elsewhere classified; Chemical Sciences not elsewhere classified; Physical Sciences not elsewhere classified; Information Systems not elsewhere classified; calculation; image; force evaluations; Nudged Elastic Band Method; performance; spring constants increase; saddle points; ORCA; energy-weighted CI-NEB method; saddle point search; NEB-TS; saddle point; Saddle Point; Orca
• Online Access: https://doi.org/10.1021/acs.jctc.1c00462.s001

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...