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pysisyphus - Exploring Potential Energy Surfaces in Ground- and Excited States
  • Johannes Steinmetzer,
  • Stephan Kupfer,
  • Stefanie Gräfe
Johannes Steinmetzer
Friedrich-Schiller-Universität Jena, Friedrich Schiller University Jena
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Stephan Kupfer
Friedrich-Schiller-Universität Jena, Friedrich Schiller University Jena
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Stefanie Gräfe
Friedrich-Schiller-Universität Jena
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Abstract

Predicting the energetics of chemical transformations requires localizing stationary points on a potential energy surface. Whereas 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 excited states leads to additional difficulties as several states may be close in energy, requiring efficient state-tracking. Herein we report the implementation of pysisyphus, an external optimizer, that allows not only the localization of stationary points in the ground state, but also for excited states 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 like the nudged elastic band or the growing string method with subsequent transition state optimization and a concluding intrinsic reaction coordinate calculation.

Peer review status:Published

15 May 2020Submitted to International Journal of Quantum Chemistry
18 May 2020Submission Checks Completed
18 May 2020Assigned to Editor
20 May 2020Reviewer(s) Assigned
14 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Revise Minor
24 Jun 20201st Revision Received
24 Jun 2020Submission Checks Completed
24 Jun 2020Assigned to Editor
24 Jun 2020Reviewer(s) Assigned
24 Jun 2020Review(s) Completed, Editorial Evaluation Pending
24 Jun 2020Editorial Decision: Accept
03 Aug 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26390