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Transition State Search Using Chemical Dynamics Simulations

This program discovers reaction mechanisms and solves the kinetics in an automated fashion. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC

AUTHORS

Main developer:
Emilio Martínez-Núñez
Departamento de Química Física, Facultade de Química
Avda. das Ciencias s/n
15782 Santiago de Compostela, SPAIN
emilio.nunez@usc.es

With contributions from:
George L. Barnes
Aurelio Rodríguez
Roberto Rodríguez-Fernández
James J. P. Stewart
Saulo A. Vázquez

DOWNLOADS

Download code & tutorial

Method described in these two publications: 1 2

License

Installation instructions

PROGRAM EXECUTION

To start using any of the scripts of the program, you have to load tsscds/2018 module:

module load tsscds/2018

Then, please follow the instructions given in the tutorial