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.
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Updated
Mar 8, 2024 - Python
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.
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
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