pysisyphus

Contents:

  • 1. Overview of pysisyphus
  • 2. Installation
  • 3. Installation via Nix
  • 4. Worked Example
  • 5. Coordinate Systems
  • 6. Calculators
  • 7. Minimization
  • 8. Minimization with Microiterations
  • 9. Relaxed Scans
  • 10. Excited State Optimization
  • 11. Chain Of States Methods
  • 12. Transition State Optimization
  • 13. Intrinsic Reaction Coordinate (IRC)
  • 14. Plotting
  • 15. Diabatiziation
  • 16. Identifying the Marcus Dimension
  • 17. pysisyphus
pysisyphus
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