UV/Vis spectra, X-ray absorption

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. Excited state (geometry) optimizations are possible. It is also possible to include spin-orbit coupling and to calculate core excitations (X-ray absorption spectra).

• relativistic effects (ZORA and spin-orbit coupling) can be included
• code is parallelized
• basis sets with diffuse functions
• also for open shell molecules, including spin-flip transitions
• the SAOP XC potential can give accurate results, also for Rydberg states
• select range of energies, core excitations
• excited state (geometry) optimizations
• vibrationally resolved electronic spectra

Links

ADF User Documentation: TDDFT, excitation energies, open shell excitations, core excitations, excited state (geometry) optimizations, vibrationally resolved electronic spectra, spin-orbit coupled excitations
ADF-GUI: spectroscopic properties
Examples: TDDFT applications, spin-orbit coupled excitations, excitations in a solvent (FDE),
References: excitation energies