This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.
Code related to the paper: Hartoyo, A., Argasiński, J., Trenk, A., Przybylska, K., Błasiak, A., & Crimi, A. (2025). Synergistic eigenanalysis of covariance and ...
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