Spectroscopic properties

See also:

ADF-GUI tutorials: excitation energies, vibrational frequencies

Examples: IR spectra, excitation energies, response properties, NMR, ESR, EFG

• Vibrational Spectroscopy
• Time-dependent DFT
• Excitation energies: UV/Vis, X-ray, CD, MCD
• Excited state (geometry) optimizations
• Vibrationally resolved electronic spectra
• (Hyper-)Polarizabilities, ORD, magnetizabilities, Verdet constants
• Ligand Field and Density Functional Theory (LFDFT)
• NMR
  • NMR Chemical Shifts
  • Paramagnetic NMR Chemical Shifts
  • NMR spin-spin coupling constants
• ESR/EPR
• Nuclear Quadrupole Interaction (EFG)
• Mössbauer spectroscopy
• GW