Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States
Author:
Affiliation:
1. Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
2. Mathematisches Institut, Universität Leipzig, PF 100920, D-04009 Leipzig, Germany
Funder
Ministerio de Econom??a y Competitividad
Generalitat de Catalunya
European Commission
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01061
Reference70 articles.
1. The gentlest ascent dynamics
2. Ab initio potential energy surface for linear H3
3. On the H+F2→HF+F reaction. An ab initio potential energy surface
4. Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces
5. Use and abuse of the distinguished-coordinate method for transition-state structure searching
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