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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
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
Method described in these two publications: 
1
2
tsscds. A computer program for finding reaction mechanisms and solving the kinetics. Copyright (C) 2018 Emilio Martinez-Nunez, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Saulo Vazquez-Rodriguez, George L. Barnes and James J. P. Stewart
This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see http://www.gnu.org/licenses/.
DESCRIPTION OF THE FILES/FOLDERS
The following files are needed or generated during configuration/installation steps and, therefore, they should not be edited:
aclocal.m4
ChangeLog
config.log
config.status
configure
configure.ac
install-sh
Makefile
Makefile.am
Makefile.in
missing
AUTHORS. This file contains a list of the authors of the program.
docs. This folder contains tutorial.pdf, which should be printed out to consult instructions about the installation and execution of the program.
examples. This folder contains several input files for testing purposes. The
