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Inorganic Chemistry
Selected applications
Understand mechanisms and processes at the atomic scale.
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.
- 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.
“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!”