Key methods

• ADF molecular DFT for transition-metal complexes, organometallic chemistry, open-shell systems, spectroscopy, and heavy elements
• Relativistic DFT with ZORA, X2C, scalar-relativistic corrections, and spin-orbit coupling
• All-electron Slater-type basis sets for molecular calculations across the periodic table
• Open-shell and broken-symmetry calculations for magnetic coupling and spin-state energetics
• TDDFT and excited-state methods for UV/Vis, X-ray, CD, and MCD spectra
• Ligand Field DFT for transition-metal, lanthanide, and actinide complexes
• EPR/ESR, NMR, Mossbauer, and electronic spectroscopy
• Energy decomposition analysis, ETS-NOCV, QTAIM, IQA, and localized orbital analysis
• PES exploration, transition-state search, NEB, and vibrational analysis with the AMS driver
• BAND and Quantum ESPRESSO for inorganic solids, surfaces, band structures, magnetism, and periodic spectroscopy

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.

ADF is designed for molecular inorganic chemistry: transition-metal complexes, organometallic compounds, open-shell systems, heavy elements, and spectroscopic assignments. Relativistic effects can be treated with ZORA and spin-orbit coupling, while all-electron Slater-type basis sets avoid pseudopotentials for molecular calculations.

For bonding questions, AMS offers energy decomposition analysis, ETS-NOCV, fragment analysis, QTAIM, IQA, localized orbitals, and spin-orbit analysis. For spectroscopy, ADF covers EPR/ESR, NMR, Mossbauer spectroscopy, UV/Vis, X-ray spectroscopy, CD and MCD, LFDFT, and spin-orbit coupled excited states.

For inorganic solids, surfaces, magnetic materials, and band structures, use BAND and Quantum ESPRESSO from the same AMS environment.