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pysisyphus: Exploring potential energy surfaces in ground and excited states
Author(s) -
Steinmetzer Johannes,
Kupfer Stephan,
Gräfe Stefanie
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26390
Subject(s) - excited state , stationary point , potential energy surface , state (computer science) , potential energy , string (physics) , ground state , point (geometry) , tracking (education) , reaction coordinate , statistical physics , energy (signal processing) , stationary state , energy minimization , transition state , computer science , physics , chemistry , atomic physics , computational chemistry , algorithm , mathematics , theoretical physics , quantum mechanics , molecule , geometry , mathematical analysis , catalysis , psychology , pedagogy , biochemistry
Predicting the energetics of chemical transformations requires localizing stationary points on a potential energy surface. While educts and products of a chemical reaction may be known, transition state optimization is challenging as good guesses may be unavailable. Extending stationary point searches to the excited state leads to additional difficulties as several states may be close in energy, requiring efficient state tracking. Here, we report the implementation of pysisyphus, an external optimizer, that allows localization of stationary points not only in the ground state but also for excited state by providing several state‐tracking algorithms. pysisyphus offers all necessary tools for calculating reaction paths, starting from the optimization of the reactants, running chain‐of‐states methods such as the nudged elastic band or the growing string method with subsequent transition state optimization, and a concluding intrinsic reaction coordinate calculation.