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Heavy Elements
Selected applications
Understand mechanisms and processes at the atomic scale.
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
- 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
“What I really like about the Amsterdam Modeling Suite is that the programs were clearly written by chemists for dealing with real chemical problems. A great suite of programs!”