Spectroscopic properties¶
- See also:ADF-GUI tutorials: excitation energies, vibrational frequencies
- IR spectra, (resonance) Raman, VROA, VCD
- Time-dependent DFT
- Excitation energies: UV/Vis, X-ray, CD, MCD
- Excitation energies, UV/Vis spectra
- Excitation energies for open-shell systems
- Spin-flip excitation energies
- Select (core) excitation energies, X-ray absorption
- XES: X-ray emission spectroscopy
- Excitation energies and Spin-Orbit coupling
- CV(n)-DFT: Constricted Variational DFT
- TD-DFT+TB
- sTDA, sTDDFT
- CD spectra
- MCD
- Analysis
- Excited state (geometry) optimizations
- Vibrationally resolved electronic spectra
- (Hyper-)Polarizabilities, ORD, magnetizabilities, Verdet constants
- Ligand Field and Density Functional Theory (LFDFT)
- NMR
- ESR/EPR
- Nuclear Quadrupole Interaction (EFG)
- Mössbauer spectroscopy