Analysis

ADF contains several unique analysis options, offering the possibility of gaining detailed understanding of the chemical problem at hand. These methods stress the underlying philosophy that the Kohn-Sham orbitals in DFT can be used for a 'quantitative MO theory'. The ADF-GUI modules, such as ADFlevels and ADFview, make these analysis options readily accessible.

• Molecule built from fragments
• Bond energy analysis
• ETS-NOCV: combined charge and bond energy analysis
• Advanced charge density and bond order analysis
  • Mulliken, Voronoi, Hirshfeld, bondorders, NBO, AIM
• Molecular symmetry
• Third party analysis software

Links

ADF-GUI: analysis
Related: why DFT?, the Kohn-Sham MO model