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 ('Voronoi 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.

For atoms-in-molecule (AIM, Bader) calculations a fast grid based method can be used and the third party software Xaim.