The ADF program computes a wide variety of spectroscopic properties using accurate quantum mechanical methods. These include basic properties like electron densities, multipole moments and electrostatic potentials. Naturally, ADF can compute such standard spectra as IR, NMR and UV/Vis, and the resulting spectra can be displayed and analyzed via ADF's graphical user interface. More exotic spectra, such as (resonance) Raman, CD (electronic, vibrational and magnetic), Mössbauer, and others can also be calculated.
Relativistic effects (ZORA and spin-orbit coupling) can be included for most properties. For the spectra arising from electronic excitations, such as UV/Vis and ECD, finite-lifetime approximations may be included. Vibronic coupling in these electronic spectra may also be modeled. The computation of most of these properties, including optical and NMR spectra, exploits the speed-ups of parallel computers.
A summary of the spectra computed by ADF
More information on spectroscopy with ADF
ADF-GUI: modeling spectroscopic properties |
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The computed 13C NMR spectrum of unsolvated isobutanol
