PyA3EDA: Python automation for Asymmetrically-constrained Adiabatic ALMO-EDA (A3EDA)

Zenodo (CERN European Organization for Nuclear Research)

Abstract

PyA3EDA automates the full computational workflow for Asymmetrically-constrained Adiabatic ALMO-EDA (A3EDA) calculations in Q-Chem. A3EDA decomposes catalytic barriers into physically meaningful contributions — frozen-density (FRZ), polarisation (POL), and charge-transfer (CT) on the electronic-energy surface, plus an additional confinement (NI) term on the Gibbs-energy surface — revealing how a catalyst lowers or raises a reaction barrier. A single YAML file drives input generation, local or SLURM execution, status tracking, extraction, and publication-ready plots.

Authors 1

1. Markus G. S. Weiss corresponding Aachen

   RWTH Aachen University · The University of Texas at Dallas

   Affiliation as printed

   RWTH Aachen University; The University of Texas at Dallas