Analysis

• Decomposition of the bond energy in 'chemical' components
  (steric interaction, Pauli repulsion, orbital interactions...)
• Representation of data (Molecular Orbital coefficients, Mulliken Populations)
  in terms of the constituent chemical fragments in the molecule,
  along with the conventional representation in elementary basis functions
• Atomic charge determination by Hirshfeld analysis and by Voronoi analysis, multipole derived charges,
  along with the classical Mulliken populations, and Mayer bond orders