19. Properties and post-processing

• 19.1. Localization of molecular orbitals
  • 19.1.1. Pipek-Mezey localization
  • 19.1.2. Example Python scripts
    • 19.1.2.1. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule
• 19.2. Orbital entanglement analysis
  • 19.2.1. Orbital entanglement and orbital correlation
  • 19.2.2. Supported features
  • 19.2.3. Seniority zero wavefunctions
    • 19.2.3.1. Quick Guide
  • 19.2.4. pCCD-LCC wavefunctions
    • 19.2.4.1. Quick Guide
  • 19.2.5. Output data generated by the Orbital Entanglement module
  • 19.2.6. Correlation diagrams
  • 19.2.7. Example Python scripts
    • 19.2.7.1. Orbital entanglement analysis of a pCCD wave function
• 19.3. Computing the dipole moment
  • 19.3.1. 1-RDMs expressed in the atomic orbital basis
  • 19.3.2. 1-RDMs expressed in the molecular orbital basis
  • 19.3.3. Example Python scripts
    • 19.3.3.1. The dipole moment of the water molecule determined from a restricted Hartree-Fock calculation
    • 19.3.3.2. The dipole moment of the water molecule determined from a restricted pCCD calculation
    • 19.3.3.3. The dipole moment of the water molecule from RpCCD-LCCSD calculation
• 19.4. Computing the quadrupole moment
  • 19.4.1. 1-RDMs expressed in the atomic orbital basis
  • 19.4.2. 1-RDMs expressed in the molecular orbital basis
  • 19.4.3. Example Python scripts
    • 19.4.3.1. The quadrupole moment of the water molecule determined from a restricted Hartree-Fock calculation
    • 19.4.3.2. The quadrupole moment of the water molecule determined from a restricted pCCD calculation
    • 19.4.3.3. The quadrupole moment of the water molecule from RpCCD-LCCSD calculation
• 19.5. Orbital Energies
  • 19.5.1. Supported Models
  • 19.5.2. Theoretical Framework
  • 19.5.3. Koopmans’ Theorem
  • 19.5.4. Modified Koopmans’ Theorem
  • 19.5.5. Summary of Koopmans’ and Modified Koopmans’ equations for IPs, EAs, DIPs, and DEAs
  • 19.5.6. Quick Guide: Koopmans-based orbital energies
    • 19.5.6.1. How to: Koopmans’ orbital energies
    • 19.5.6.2. How to: Modified Koopmans’ orbital energies
  • 19.5.7. Output Attributes
  • 19.5.8. Summary of Keyword Arguments
    • 19.5.8.1. Orbital Energies Property Options
  • 19.5.9. Example Usage
    • 19.5.9.1. Example Python scripts for orbital energies
• 19.6. Linear Response Transition Dipole Moment and Related Properties
  • 19.6.1. Implemented Features
  • 19.6.2. Performance and Applicability
  • 19.6.3. Quick Guide: Transiton dipole moment for pCCD and pCCD+S
  • 19.6.4. Keyword Arguments
    • 19.6.4.1. General Options
    • 19.6.4.2. Davidson Options
  • 19.6.5. Example Usage
    • 19.6.5.1. Example for LR-pCCD transition dipole moments and oscillator strength
    • 19.6.5.2. Example for LR-pCCD+S transition dipole moments and oscillator strength