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Comment on ”Exploring potential energy surfaces to reach saddle points above convex regions” [J. Chem. Phys. 160, 232501 (2024)] by M.Gunde et al.

19 November 2024, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We comment on the work on convex regions of the potential energy surface (PES) of a molecule by M. Gunde; A. Jay; M. Poberˇznik; N. Salles; N. Richard; G. Landa; N. Mousseau; L. Martin-Samos and A. Hemeryck [J. Chem. Phys. 160, 232501 (2024)]. In contrast to the activation-relaxation technique nouveau (ARTn), in the present work we apply the theory of Newton trajectories (NTs) to the 2D PES. NTs have no problem traversing convex or concave regions of the PES. The ARTn is compared with NTs.

Keywords

Potential energy surface
Saddle points
Newton trajectories
ARTn method

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Version History

Nov 19, 2024 Version 1

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2024-9l3f2
D O I: 10.26434/chemrxiv-2024-9l3f2 [opens in a new tab]

Funding

Spanish Structures of Excellence Mar´ıa de Maeztu Program
Grant CEX2021-001202-M,
Agència de Gestió d’Ajuts Universitaris i de Recerca of Generalitat de Catalunya
Projecte:2021 SGR 00354

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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