Quapp, WolfgangBofill i Villà, Josep M.2020-05-082020-11-142019-11-141549-9618https://hdl.handle.net/2445/159360Recently, a work (Wolinski, K., J. Chem. Theory Comput. 2018, 14, 6306, 10.1021/acs.jctc.8b00885) was published in which the SEGO method (standard and enforced geometry optimization) was proposed to find new minimums on potential energy surfaces. We study this important method from a theoretical point of view. Up to now, the understanding of the proposer does not take into account the barrier breakdown point on a SEGO path being usually half of the path, which is searched for. However, a better understanding of the method allows us to follow along the reaction pathway from a minimum to a saddle point or vice versa. We discuss the well-known two-dimensional MB test surface where we calculate full SEGO pathways. If one has special SEGO curves at hand, one can also detect some weaknesses of the ansatz.5 p.application/pdfeng(c) American Chemical Society , 2019Reaccions químiquesPolímersEnergia mecànicaChemical reactionsPolymersPower (Mechanics)info:eu-repo/semantics/article6995482020-05-08info:eu-repo/semantics/openAccess