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2.0
  • 1. PyBEST Overview
  • 2. Citing PyBEST
  • 3. License Information
  • 4. Contact Information

User documentation

  • 1. Download and Installation
  • 2. Defining Basis Sets, Molecular Geometries, and Hamiltonians
  • 3. Orbitals and Orbital Occupations
  • 4. PyBEST objects: the LinalgFactory
  • 5. Input/Output Operations: the IOData Container
  • 6. The Self-Consistent Field Module
  • 7. General Remarks concerning Post-Hartree-Fock Calculations
  • 8. The Moller-Plesset Perturbation Theory module
  • 9. The Symmetry Adapted Perturbation Theory module
  • 10. The pCCD module
  • 11. The perturbation theory module
  • 12. The Restricted Configuration Interaction Module
  • 13. The Restricted Coupled Cluster Module
  • 14. The Restricted Equation of Motion Coupled Cluster Module
  • 15. The Restricted Ionization Potential Coupled Cluster Module
    • 15.1. Quick Guide
    • 15.2. The IP module with various CC reference functions
    • 15.3. Example Python scripts
  • 16. Post-processing

References

  • 1. Acronyms
  • 2. Literature
PyBEST
  • 15. The Restricted Ionization Potential Coupled Cluster Module
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15. The Restricted Ionization Potential Coupled Cluster Module

  • 15.1. Quick Guide
    • 15.1.1. Supported features
    • 15.1.2. How to: RIP
      • 15.1.2.1. RHF reference function
      • 15.1.2.2. RpCCD reference function
      • 15.1.2.3. Defining a frozen core
      • 15.1.2.4. Restart options
  • 15.2. The IP module with various CC reference functions
    • 15.2.1. Summary of keyword arguments
  • 15.3. Example Python scripts
    • 15.3.1. IP-pCCD calculations on the NO molecule for 1 and 3 unpaired electrons
    • 15.3.2. DIP-pCCD calculations on the \(\textrm{O}_2\) molecule for 0 and 2 unpaired electrons
    • 15.3.3. IP-CCSD calculations on the NO molecule for 1 unpaired electron
    • 15.3.4. IP-fpCCSD calculations on the NO molecule for 1 unpaired electron
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