Advanced charge density and bond order analysis

In addition to Mulliken charge analysis, ADF calculates several atomic charges that do not share the flaws of Mulliken (strong basis set dependence). The multipole-derived charge analysis exactly reproduces dipole and higher multipole moments of the molecule. Other charge analysis methods ('Voronoy deformation density' and 'Hirshfeld' provide atomic charges that agree well with chemical intuition. Nalewajski bond orders can be calculated and show good agreement with experimental trends and chemical intuition, even for transition metal compounds.

Links

ADF User Documentation: Mulliken, Hirshfeld and Voronoy deformation density, bond orders, Bader, NBO
ADF-GUI: analysis
Examples: NBO
Related: bond energy analysis