Spectroscopic Properties

An important strength of ADF is the variety of accessible properties and the accuracy with which they can be obtained, including standard properties like electron densities, multipole moments and electrostatic potentials. Relativistic effects (ZORA and spin-orbit coupling) can be included for most properties. The time-dependent DFT implementation yields UV/Vis, X-ray, Raman, CD, ORD, (hyper-)polarizabilities, and dispersion coefficients. The implementation of most of these properties, including optical and NMR properties, exploits the speed-ups of parallel computers.

• Vibrational spectroscopy
• IR frequencies and intensities
• (resonance) Raman, VCD
• Time-dependent DFT
• UV/Vis spectra, X-ray absorption
  oscillator strengths, closed shell and open shell, spin-orbit coupled
• frequency-dependent (hyper-)polarizabilities (nonlinear optics)
  dispersion coefficients
• circular dichroism (CD), optical rotation (ORD)
• NMR
• chemical shifts
• spin-spin couplings
• ESR (EPR)
• g-tensors
• hyperfine interaction (A-tensors)
• Nuclear Quadropole Interaction (EFG)

Links

ADF-GUI: spectroscopic properties
Examples: IR, time-dependent DFT, NMR, ESR