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
  • VCD, MBH, Franck-Condon factors
  • (resonance) Raman
• Time-dependent DFT
  • UV/Vis spectra, X-ray absorption
    oscillator strengths, closed shell and open shell, spin-orbit coupled
  • frequency-dependent (hyper-)polarizability (nonlinear optics)
    lifetime effects, dispersion coefficients
  • circular dichroism (CD), optical rotation (ORD)
  • magnetizibility, MCD, Verdet constant
• NMR
  • chemical shift
  • spin-spin coupling
• ESR (EPR)
  • g-tensor
  • hyperfine interaction (A-tensor)
• Nuclear quadropole interaction (EFG), Q-tensor
• Mössbauer spectroscopy, NRVS

Links

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