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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.

The program has been tested so far on the following Linux distros: CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS


Emilio Martínez-Núñez
Departamento de Química Física, Facultade de Química
Avda. das Ciencias s/n
15782 Santiago de Compostela, SPAIN

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


Download code (tsscds-SOURCE-2018.tar.gz) & tutorial (tutorial_tsscds.pdf)

Method described in these two publications: 1 2


Installation instructions

Program execution

How to cite the program

Research that employs tsscds

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