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Transition State Search Using Chemical Dynamics Simulations

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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

AUTHORS

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

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

DOWNLOADS

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

Method described in these two publications: 1 2

License

Installation instructions

Program execution

How to cite the program

Research that employs tsscds


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