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Automating the IRC‐Analysis within Eyringpy
Author(s) -
Quintal Alan,
Dzib Eugenia,
OrtízChi Filiberto,
Jaque Pablo,
Restrepo Albeiro,
Merino Gabriel
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26684
Subject(s) - python (programming language) , computer science , reaction coordinate , coordinate system , dipole , computation , algorithm , computational science , computational chemistry , chemistry , physics , artificial intelligence , quantum mechanics , operating system
To analyze the evolution of a chemical property along the reaction path, it is necessary to extract all the information from a set of electronic structure computations. However, this process is time‐consuming and prone to human error. Here we introduce intrinsic reaction coordinate ( IRC)‐Analysis , a new extension in Eyringpy , to monitor the evolution of chemical properties along the intrinsic reaction coordinate, including the complete reaction force analysis. IRC‐Analysis collects the entire data set for each snapshot of the reaction coordinate, avoiding human error in data capture, and allowing the study of several chemical reactions in seconds. Eyringpy is written in Python , has a simple input format, and no programming skills are required. Python 's Matplotlib library is used for plotting the evolution of the properties along the reaction coordinate. This version can analyze the evolution of bond distances, angles, Wiberg bond indices, natural charges, dipole moments, and orbital energies (and related properties).