Output

Output

Summary file

A file called summary_{chemid}.out is written which is a summary of the reaction search (chemid is the id of the well the search started from). This file contains all the successful and failed reaction searches, together with the barrier heights and the product identifiers.

PESViewer input file

An input file is written for the PESViewer. To visualize the reactions found, install the code and run:

pesviewer pesviewer.inp

This displays a graph showing the reactant and all products, including the barrier heights and well and product energies. The x-positions of all stationary points can be moved (drag and drop) to make the figure clearer. The figures of the molecules can also be moved (drag and drop).