pentyl_pes
Folders and files
Name | Name | Last commit date | ||
---|---|---|---|---|
parent directory.. | ||||
################################################### ## ## ## This file is part of the KinBot code v2.1.1 ## ## ## ## The contents are covered by the terms of the ## ## BSD 3-clause license included in the LICENSE ## ## file, found at the root. ## ## ## ## Copyright 2018 National Technology & ## ## Engineering Solutions of Sandia, LLC (NTESS). ## ## Under the terms of Contract DE-NA0003525 with ## ## NTESS, the U.S. Government retains certain ## ## rights to this software. ## ## ## ## Authors: ## ## Judit Zádor ## ## Ruben Van de Vijver ## ## Carles Martí ## ## ## ################################################### This example runs a Potential Energy Surface search for the n-pentyl radical. The PES contains 3 wells and 6 exit channels. To run this example, type "pes pentyl.json &" After it is finished, visualize the results with "pesviewer pesviewer.inp"