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1.3
  • 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
    • 14.1. Quick Guide
    • 14.2. The EOM module with various CC reference functions
    • 14.3. Example Python scripts
  • 15. The Restricted Ionization Potential Coupled Cluster Module
  • 16. Post-processing

References

  • 1. Acronyms
  • 2. Literature
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  • 14. The Restricted Equation of Motion Coupled Cluster Module
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14. The Restricted Equation of Motion Coupled Cluster ModuleΒΆ

  • 14.1. Quick Guide
    • 14.1.1. Supported features
    • 14.1.2. How to: REOM
      • 14.1.2.1. CCS reference function
      • 14.1.2.2. RpCCD reference function
      • 14.1.2.3. LCC reference function
      • 14.1.2.4. pCCD-LCC reference function
      • 14.1.2.5. Defining a frozen core
      • 14.1.2.6. Restart options
  • 14.2. The EOM module with various CC reference functions
    • 14.2.1. Exact diagonalization
    • 14.2.2. Summary of keyword arguments
  • 14.3. Example Python scripts
    • 14.3.1. EOM-pCCD and EOM-pCCD+S calculations on the water molecule
    • 14.3.2. EOM-CCS and EOM-pCCD-CCS calculations on the water molecule
    • 14.3.3. EOM-LCCD and EOM-LCCSD calculations on the water molecule
    • 14.3.4. EOM-pCCD-LCCD and EOM-pCCD-LCCSD calculations on the water molecule
    • 14.3.5. EOM-pCCD and EOM-pCCD+S calculations on the water molecule using a frozen core
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