DFT for Inorganic Chemistry

From its inception in the 1970s, ADF has been a powerful density functional theory code for studying inorganic compounds, such as transition metal and organometallic complexes. The relativistic effects which are at play in these molecules are accurately and efficiently treated with the ZORA Hamiltonian. ADF and the Amsterdam Modeling Suite are especially well-suited to understand chemical bonding interactions and spectroscopic properties of such compounds.

Key features and benefits

  • Scalar-relativistic and spin-orbit coupling
  • All-electron basis sets for all elements: no pseudopotentials
  • Slater-type orbitals with correct asymptotic behavior (nucleus and long-range)
  • Latest SCF convergence acceleration algorithms (LISTi, ADIIS, ARH) for difficult cases
  • Analysis: energy decomposition, ETS-NOCV
  • Many spectroscopic properties including core spectroscopy
  • Spin states: broken symmetry, fractional occupations
  • Modern xc functionals

Since basis sets are available for the entire periodic table from H to Uuo, and f-electrons are included in the valence shell, ADF and BAND are also often used to study bonding interactions in systems with heavy elements.


Try out ADF yourself!