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Journal Article

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

MPS-Authors
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Albareda Piquer,  G.
Departament de Ciència de Materials i Química Física, Universitat de Barcelona;
Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Resource
Fulltext (public)

acs.jctc.8b01061.pdf
(Publisher version), 3MB

Supplementary Material (public)

ct8b01061_si_001.pdf
(Supplementary material), 397KB

Citation

Bofill, J. M., Ribas-Ariño, J., Valero, R., Albareda Piquer, G., Moreira, I. d. P. R., & Quapp, W. (2019). Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States. Journal of Chemical Theory and Computation, 15(10), 5426-5439. doi:10.1021/acs.jctc.8b01061.


Cite as: http://hdl.handle.net/21.11116/0000-0004-E567-6
Abstract
An algorithm to locate transition states on a potential energy surface (PES) is proposed and described. The technique is based on the GAD method where the gradient of the PES is projected into a given direction and also perpendicular to it. In the proposed method, named GAD-CD, the projection is not only applied to the gradient but also to the Hessian matrix. Then, the resulting Hessian matrix is block diagonal. The direction is updated according to the GAD method. Furthermore, to ensure stability and to avoid a high computational cost, a trust region technique is incorporated and the Hessian matrix is updated at each iteration. The performance of the algorithm in comparison with the standard ascent dynamics is discussed for a simple two dimensional model PES. Its efficiency for describing the reaction mechanisms involving small and medium size molecular systems is demonstrated for five molecular systems of interest.