Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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Updated
Sep 6, 2024 - Python
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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.
A program to perform transition state and geometry optimization calculations
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