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  • 2. Citing PyBEST
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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 Coupled Cluster Module
    • 12.1. The linearized coupled cluster module
    • 12.2. The coupled cluster module
  • 13. The Restricted Equation of Motion Coupled Cluster Module
  • 14. Post-processing

References

  • 1. Acronyms
  • 2. Literature
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  • 12. The Restricted Coupled Cluster Module
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12. The Restricted Coupled Cluster ModuleΒΆ

  • 12.1. The linearized coupled cluster module
    • 12.1.1. Supported features
    • 12.1.2. Quick Guide: RLCC
      • 12.1.2.1. RHF reference function
      • 12.1.2.2. RpCCD reference function
      • 12.1.2.3. Defining a frozen core
      • 12.1.2.4. Restart options
    • 12.1.3. RLCC on top of RHF
      • 12.1.3.1. RHF-LCCD calculations
      • 12.1.3.2. RHF-LCCSD (CEPA(0)) calculations
      • 12.1.3.3. Summary of keyword arguments
    • 12.1.4. RLCC on top of pCCD
      • 12.1.4.1. RpCCD-LCCD calculations
      • 12.1.4.2. RpCCD-LCCSD calculations
    • 12.1.5. Troubleshooting in LCC calculations
    • 12.1.6. \(\Lambda\)-equations
    • 12.1.7. Example Python scripts
      • 12.1.7.1. RHF-LCC calculation on the water molecule
      • 12.1.7.2. RHF-LCC calculation on the water molecule using a frozen core
      • 12.1.7.3. pCCD-LCC calculation on the water molecule
      • 12.1.7.4. pCCD-LCC calculation on the water molecule using a frozen core
  • 12.2. The coupled cluster module
    • 12.2.1. Quick Guide: RCC
      • 12.2.1.1. RHF reference function
      • 12.2.1.2. Defining a frozen core
      • 12.2.1.3. Restart options
      • 12.2.1.4. Summary of keyword arguments
      • 12.2.1.5. RCC calculation on the water molecule using a frozen core
      • 12.2.1.6. RCC calculation on the water molecule
      • 12.2.1.7. RCCSD calculation using data from file as an initial guess for amplitudes
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