Hi Alexander, I'm no expert in the subject, but I'd say it's impossible to optimize the geometry of a state transition in the traditional way (i.e., just giving the coordinates and relaxing them), no matter what code you use. For this, I guess you'd need some Nudged Elastic Band scheme. Unfortunately, NEB is not implemented in siesta. I guess someone must have a script for doing NEB using siesta; I myself started trying to do something in this direction but couldn't complete it due to lack of time.
Best regards, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Abramov, Alexander V > Dear SIESTA users, > > Is it possible to optimize geometry of a transition state with SIESTA? If > yes could you please say how to do it. > > Thanks in advance, > Alex > > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
