ADF provides powerful capabilities to simulate, predict, and analyze NMR (magnetic), UV/Vis and optical, vibrational (IR/Raman), and X-ray spectra. By combining relativistic electronic structure methods with Slater-type orbitals that capture the correct asymptotic behavior, it delivers highly accurate spectroscopic property predictions with DFT, particularly for transition metals and heavy elements. Ligand Field DFT (LFDFT) further extends these strengths, handling near-degeneracy in open-shell d- and f-elements and enabling reliable predictions of luminescence (e.g., lanthanides in solid-state lighting) as well as XANES/NEXAFS spectra (e.g., transition metal catalysts and actinides). For larger molecular systems, semi-empirical approaches such as DFTB and MOPAC provide much faster spectra calculations without sacrificing efficiency.

• 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