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Transition State Search Using Chemical Dynamics Simulations

This program package has been designed to discover reaction mechanisms and solve the kinetics in an automated fashion, using chemical dynamics simulations. The basic idea is to obtain transition state (TS) guess structures from trajectory simulations performed at very high energies or temperatures. From the obtained TS structures, minima and product fragments are determined following the intrinsic reaction coordinate (IRC). Then, with all the stationary points, the reaction network is constructed. Finally, the kinetics is solved using the Kinetic Monte Carlo (KMC) method. The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but work is in progress to incorporate more electronic structure programs.

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Users are encouraged to read the tutorial (tutorial_tsscds.pdf) | http://forge.cesga.es/frs/?group_id=77&release_id=21], which is thought to guide you through the various steps necessary to predict reaction mechanisms and kinetics of unimolecular decompositions. To facilitate the presentation, we consider, as an example, the decomposition of formic acid (FA). The present version of the program can also be used to study homogeneous catalysis, but additional refinements are needed to make the code more general and user-friendly. This capability will be fully incorporated and described in the next release.

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

George L. Barnes
Sabine Kopec
Daniel Peláez
Aurelio Rodríguez
Roberto Rodríguez-Fernández
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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