20. Properties and post-processing
- 20.1. Localization of molecular orbitals
- 20.2. Orbital entanglement analysis
- 20.3. Response Multipole Moments
- 20.4. Expectation-value Multipole Moments
- 20.5. Orbital Energies
- 20.5.1. Supported Models
- 20.5.2. Theoretical Framework
- 20.5.3. Koopmans’ Theorem
- 20.5.4. Modified Koopmans’ Theorem
- 20.5.5. Summary of Koopmans’ and Modified Koopmans’ equations for IPs, EAs, DIPs, and DEAs
- 20.5.6. Extended Koopmans’ Theorem
- 20.5.7. Quick Guide: Koopmans-based orbital energies
- 20.5.8. Output Attributes
- 20.5.9. Summary of Keyword Arguments
- 20.5.10. Example Usage
- 20.6. Linear Response Transition Dipole Moment and Related Properties
- 20.7. DAISpY: A Domain Assignment and Interface Solution in pYthon for Charge-Transfer Analysis - Charge Transfer Analysis Property
- 20.7.1. Background and Theory
- 20.7.2. Implemented Features
- 20.7.3. Quick Guide: CT Analysis with EOM-pCCD+S
- 20.7.4. Domain Specification Options
- 20.7.5. Excitation Block Selection
- 20.7.6. State Selection
- 20.7.7. Keyword Arguments
- 20.7.8. Output and Results
- 20.7.9. User Input Directory Mode
- 20.7.10. Common Pitfalls
- 20.7.11. Example Usage