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Automating the IRC Analysis within Eyringpy
  • +3
  • Alan Quintal,
  • Eugenia Dzib,
  • Filiberto Ortíz,
  • Pablo Jaque,
  • Albeiro Restrepo Cossio,
  • Gabriel Merino
Alan Quintal
Centro de Investigacion y de Estudios Avanzados del Instituto Politecnico Nacional
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Eugenia Dzib
Centro de Investigacion y de Estudios Avanzados del Instituto Politecnico Nacional
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Filiberto Ortíz
Universidad Juarez Autonoma de Tabasco
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Pablo Jaque
Universidad de Chile
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Albeiro Restrepo Cossio
Universidad de Antioquia, Colombia
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Gabriel Merino
Centro de Investigacion y de Estudios Avanzados del Instituto Politecnico Nacional
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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).

Peer review status:ACCEPTED

16 Mar 2021Submitted to International Journal of Quantum Chemistry
17 Mar 2021Submission Checks Completed
17 Mar 2021Assigned to Editor
17 Mar 2021Reviewer(s) Assigned
26 Mar 2021Review(s) Completed, Editorial Evaluation Pending
29 Mar 2021Editorial Decision: Revise Minor
08 Apr 20211st Revision Received
16 Apr 2021Submission Checks Completed
16 Apr 2021Assigned to Editor
16 Apr 2021Reviewer(s) Assigned
16 Apr 2021Review(s) Completed, Editorial Evaluation Pending
16 Apr 2021Editorial Decision: Accept