Spectroscopic Properties
IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
NH3: Numerical Frequencies
UF6: Numerical Frequencies, spin-orbit coupled ZORA
CN: Analytic Frequencies
CH4: Analytic Frequencies
HI: Analytic Frequencies, scalar ZORA
Ethanol: mobile block Hessian
CH4: mobile block Hessian
NH3: Raman
HF: Resonance Raman, excited state finite lifetime
Uracil: Resonance Raman, excited state gradient
NHDT: Vibrational Circular Dichroism
NO2: Franck-Condon Factors
Time-dependent DFT applications
Au2: Response Properties
CN: excitation energies open shell molecule
SiH2: spin-flip excitation energies
N2: TDHF excitation energies
TiCl4: core excitation energies
Ne: (core) excitation energies including spin-orbit coupling
AgI: excitation energies including spin-orbit coupling perturbatively
Hyperpol: Hyperpolarizabilities of He and H2
HF: Dispersion Coefficients
DMO: Circular Dichroism spectrum
DMO: Optical Rotation Dispersion
DMO: Optical Rotation Dispersion, lifetime effects (key AORESPONSE)
Propene: damped Verdet constants
H2O: Verdet constants
H2O: MCD
H2O: static magnetizability
H2O: dynamic magnetizability
C2H4: Time-dependent current-density-functional theory
NMR chemical shifts and spin-spin coupling constants
HBr: NMR Chemical Shifts
HgMeBr: NMR Chemical Shifts
CH4: NMR Chemical Shifts, SAOP potential
CO: NMR Chemical Shifts, SIC-VWN potential
PF3: NMR Properties, Nucleus-independent chemical shifts
PF3: Comparison of NMR with EPR/NMR
PF3: NMR with B3LYP
VOCl3: NMR Chemical shifts
C2H2: NMR Spin-spin coupling constants
HF: NMR Spin-spin coupling constants, hybrid PBE0
ESR / EPR properties
TiF3: ESR g-tensor, A-tensor, Q-tensor
VO: collinear approximation, ESR g-tensor, A-tensor, Q-tensor
Ge+ and H2+: ESR g-tensor (epr program)
NF2: spin-other-orbit contribution g-tensor
EFG, Mössbauer
Ferrocene: Mössbauer spectroscopy
