15. Post-processing

• 15.1. Localization of molecular orbitals
  • 15.1.1. Pipek-Mezey localization
  • 15.1.2. Example Python scripts
    • 15.1.2.1. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule
    • 15.1.2.2. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule and a frozen core
• 15.2. Orbital entanglement analysis
  • 15.2.1. Orbital entanglement and orbital correlation
  • 15.2.2. Supported features
  • 15.2.3. Seniority zero wavefunctions
    • 15.2.3.1. Quick Guide
  • 15.2.4. pCCD-LCC wavefunctions
    • 15.2.4.1. Quick Guide
  • 15.2.5. Output data generated by the Orbital Entanglement module
  • 15.2.6. Correlation diagrams
  • 15.2.7. Example Python scripts
    • 15.2.7.1. Orbital entanglement analysis of an pCCD wave function
• 15.3. Computing the electric dipole moment
  • 15.3.1. 1-RDMs expressed in the atomic orbital basis
  • 15.3.2. 1-RDMs expressed in the molecular orbital basis
  • 15.3.3. Example Python scripts
    • 15.3.3.1. The dipole moment of the water molecule determined from a restricted Hartree-Fock calculation
    • 15.3.3.2. The dipole moment of the water molecule determined from a restricted pCCD calculation