5. Post-processing

• 5.1. Atoms-in-Molecules (AIM) analysis
  • 5.1.1. Introduction
  • 5.1.2. horton-atomdb.py – Build a pro-atom database
    • 5.1.2.1. Template files
    • 5.1.2.2. Basic template file for Gaussian 03/09
    • 5.1.2.3. Advanced template file for Gaussian 03/09
    • 5.1.2.4. Simple template file for ORCA
    • 5.1.2.5. Template file for CP2K
    • 5.1.2.6. Simple template file for PSI4
  • 5.1.3. horton-wpart.py – AIM analysis based on a wavefunction file
  • 5.1.4. horton-cpart.py – AIM analysis based on a cube file
  • 5.1.5. Python interface to the partitioning code
  • 5.1.6. Frequently asked questions
• 5.2. Electrostatic potential fitting
  • 5.2.1. Introduction
  • 5.2.2. horton-esp-cost.py – Set up an ESP cost function
  • 5.2.3. horton-esp-fit.py – Fit atomic charges to the ESP
  • 5.2.4. horton-esp-test.py – Test the ESP quality of a given set of charges
  • 5.2.5. Making nice cube files with Gaussian
  • 5.2.6. Making cube files with CP2K
  • 5.2.7. Python interface to the ESP fitting code
• 5.3. Localization of molecular orbitals
  • 5.3.1. Pipek-Mezey localization
  • 5.3.2. Example Python scripts
    • 5.3.2.1. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule
• 5.4. Orbital entanglement analysis
  • 5.4.1. Orbital entanglement and orbital correlation
  • 5.4.2. Supported features
  • 5.4.3. Orbital entanglement and correlation for a seniority zero wavefunction
    • 5.4.3.1. How to set-up a calculation
    • 5.4.3.2. How to generate correlation diagrams
  • 5.4.4. Example Python scripts
    • 5.4.4.1. Orbital entanglement analysis of an AP1roG wavefunction