Chemical Bonding Analysis

Several analysis tools in ADF offer detailed insight in chemical bonding and other properties such as charges, densities and potentials. With the integrated GUI various standard and analysis options are readily accessible and easily visualized.

orbital level diagram bonding AT basepair

Key features and benefits:

  • Easy visualization and analysis in integrated GUI: orbitals, densities, …
  • Orbital-level interaction diagrams
  • Partial, local, full densities of states (DOS)
  • Bond energy¬†decomposition analysis (EDA), fragment-based approach
  • ETS-NOCV: combined charge / bond energy analysis
  • Advanced charge density and bond order analysis:
    Mulliken, Voronoi, Hirshfeld, CM5, various bond orders, NBO, QT-AIM, MDC
  • Efficient use of symmetry
  • Transfer integrals (for transport properties)