EStokTP
Electronic Structure to k(T, P)
This is a program to automatically generate rate constants from a specification of reactants, reacting site, and ab initio TST methodology. It relies on calls to external codes to perform electronic structure, TST, and master equation calculations.
Acknowledgment
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under DOE Contract Number DE-AC02-06CH11357 as well as the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The ECP is a collaborative effort of two DOE organizations, the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem including software, applications, hardware, advanced system engineering, and early test bed platforms to support the nation's exascale computing imperative.
Notice
Copyright (c) 2018 by Carlo Cavallotti (carlo.cavallotti@polimi.it) and Matteo Pelucchi, Politecnico di Milano, Italy and Stephen J. Klippenstein (sjk@anl.gov), Argonne National Laboratories, USA.
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 (at your option) 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/.