Abstract
To analyze the evolution of a chemical property along the reaction path,
we have to extract all the necessary information from a set of
electronic structure computations. However, this process is
time-consuming and prone to human error. Here we introduce IRC-Analysis,
a new extension in Eyringpy, to monitor the evolution of chemical
properties along the intrinsic reaction coordinate, including complete
reaction force analysis. IRC-Analysis collects the entire data set for
each point on the reaction coordinate, eliminating human error in data
capture and allowing the study of several chemical reactions in seconds,
regardless of the complexity of the systems. Eyringpy has a simple input
format, and no programming skills are required. A tracer has been
included to visualize the evolution of a given chemical property along
the reaction coordinate. Several properties can be analyzed at the same
time. This version can analysis the evolution of bond distances and
angles, Wiberg bond indices, natural charges, dipole moments, and
orbital energies (and related properties).