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  • 1. PyBEST Overview
  • 2. Citing PyBEST
  • 3. License Information
  • 4. Contact Information

User documentation

  • 1. Download and Installation
  • 2. GPU Acceleration
  • 3. Defining Basis Sets, Molecular Geometries, and Hamiltonians
  • 4. Orbitals and Orbital Occupations
  • 5. PyBEST objects: the LinalgFactory
  • 6. Input/Output Operations: the IOData Container
  • 7. The Self-Consistent Field Module
  • 8. General Remarks concerning Post-Hartree-Fock Calculations
  • 9. The Moller-Plesset Perturbation Theory module
  • 10. The Symmetry Adapted Perturbation Theory module
  • 11. The pCCD module
  • 12. The perturbation theory module
  • 13. The Restricted Configuration Interaction Module
  • 14. The Restricted Coupled Cluster Module
  • 15. The Restricted Equation of Motion Coupled Cluster Module
  • 16. The Linear Response Module
  • 17. The Restricted Ionization Potential Coupled Cluster Module
  • 18. The Restricted Electron Attachment Coupled Cluster Module
  • 19. The Reversed Spin Flip Coupled Cluster Module
  • 20. Properties and post-processing
  • 21. The Geometry Optimization Module

Developers Guide

  • 1. Guide for Using and Extending GeneralEffHam class in PyBEST

References

  • 1. Acronyms
  • 2. Literature
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