DFT for Heavy Elements, Lanthanides & Actinides

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 relativistic DFT with scalar and spin-orbit treatment
  • Slater Type orbitals: proper asymptotic orbital shape near the atomic core
  • All-electron basis sets for all elements in the periodic table, no pseudopotentials
  • Ligand field DFT: lanthanide luminescence, NEXAFS
  • Analysis: energy decomposition, ETS-NOCV
  • Spin multiplicities: broken symmetry, fractional occupations
  • COSMO and SM12 solvation models also for actinides
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