Heavy Elements

ADF and BAND have basis sets for all elements from the periodic table. With the accurate and efficient ZORA relativistic approach, our DFT codes are well-suited to study spectroscopic properties and chemical bonding in compounds containing heavy elements, in particular lanthanides, actinides and the post-actinides

Key features and benefits

  • Accurate & efficient ZORA relativistic Hamiltonian:  scalar and spin-orbit
  • All-electron basis sets for all elements (H-Uuo)
  • f-electrons in the valence shell, no pseudopotentials
  • Analysis: energy decomposition, ETS-NOCV
  • Spin states: broken symmetry, fractional occupations