Ultraviolet-visible (UV/Vis) spectroscopy studies electronic excitations of valence electrons, whereas X-ray spectroscopy studies electronic excitations of core electrons. Excitation energies and oscillator strengths are all available in ADF as applications of time-dependent DFT (TDDFT). Excitation energies can be calculated for closed-shell as well as for open-shell molecules. It is also possible to include spin-orbit coupling and to calculate core excitations (X-ray absorption spectra). Circular dichroism (CD) is the differential absorption of left- and right-handed circularly polarized light.
Excitation energies, UV/Vis spectra
