ADF is a popular tool to simulate, predict and understand magnetic, electric, optical and vibrational spectra, from NMR to X-ray. The combination of relativistic electronic structure treatments and Slater type orbitals with the correct asymptotic behavior yield accurate spectroscopic property predictions with DFT, in particular for transition metals and heavy elements. Ligand field DFT (LFDFT) can deal with near-degeneracy in open-shell d- and f-elements with good predictions for luminescence (e.g. lanthanides for solid state lighting) and XANES/NEXAFS (e.g. transition metal catalysts and actinides).

The semi-empirical DFTB & MOPAC approaches allow for much faster spectra calculations for large molecules.

• X-ray absorption spectra (NEXAFS/XANES, XPS)
• UV/Vis spectra: fast TDDFT methods, accurate model potentials (SAOP, LB94)
• Many non-linear optical properties: TPA, SHG, THG, EFIOR, IDRI
• Periodic response with TDCDFT (dielectric function), including 2D
• Vibrational spectroscopy: IR, VCD + analysis tools, (resonance) Raman, ROA
• Nuclear Magnetic Resonance (NMR): chemical shift, spin-spin coupling, paramagnetic NMR
• Electron paramagnetic resonance (EPR/ESR): g-tensor, hyperfine interaction (A-tensor), ZFS
• EFG : Nuclear quadrupole interaction (ADF, BAND) EPR Q-tensor
• Circular dichroism (CD), optical rotation (ORD)
• Magnetizibility, MCD, Verdet constant
• Mössbauer spectroscopy, NRVS