2.6 Spectroscopic properties
IR spectra, (resonance) Raman, VCD
IR spectra
Raman scattering
Raman Intensities for Selected Frequencies
Resonance Raman: excited-state finite lifetime
Resonance Raman: excited-state gradient
Vibrational Circular Dichroism (VCD) spectra.
Time-dependent DFT
General remarks on the Response and Excitation functionality
Analysis options for TDDFT (excitation energies and polarizabilities)
Time-dependent Current DFT
Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
Excitation energies, UV/Vis spectra
Excitation energies for open-shell systems
Spin-flip excitation energies
Core Excitation energies, X-ray absorption
Excitation energies and Spin-Orbit coupling
CD spectra
MCD
Applications of the Excitation feature in ADF
(Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities
Polarizabilities
Hyperpolarizabilities
Van der Waals dispersion coefficients
Optical rotation dispersion (ORD)
AORESPONSE: Lifetime effects, polarizabilities, ORD, magnetizabilities
NMR
NMR Chemical Shifts
NMR spin-spin coupling constants
ESR/EPR g-tensor and A-tensor
EPR program
Nuclear Quadrupole Interaction (EFG)
Mössbauer spectroscopy
Isomer shifts
Quadrupole splittings
Nuclear resonance vibrational spectroscopy (NRVS)
