If possible do a molecular property in a single point run.
ADFoutput: Browse the output to find the values (scalars, vectors, tensors) of the calculated property.
IR frequencies and intensities
ADFinput: Select Model → Main Options.
Select the 'Frequencies' in the 'Preset' menu.
ADFspectra: Select 'Vibration' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
Select mode for visualization with ADFmovie.
ADFUsersGuide: IR [1].
(Resonance) Raman
ADFinput: Select Model → Main Options.
Select the 'Frequencies' in the 'Preset' menu.
Raman: Select 'Raman' from the 'Properties' Menu.
Select 'Raman Full' for 'Calculate:'.
Resonance Raman: Select 'Raman' from the 'Properties' Menu.
Select 'Raman Full AORESPONSE' for 'Calculate:'.
Enter a resonance peak width (in hartree).
ADFspectra: Select 'Raman' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
ADFUsersGuide: Raman [1],
Resonance Raman [1].
Vibrational Circular Dichroism (VCD)
ADFinput: Select Model → Main Options.
Select the 'Frequencies' in the 'Preset' menu.
Next select 'Task: Frequencies' from the 'Properties' Menu.
Select the checkbox 'calculate VCD intensities
ADFspectra: Select 'VCD' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
ADFUsersGuide: VCD [1].
Time-dependent DFT
ADFUsersGuide: TDDFT [1].
UV/Vis spectra, oscillator strengths, open shell excitations, core excitations
ADFinput: Select 'Excitations, CD' from the 'Properties' Menu.
Select, for example, the checkbox 'SingletAndTriplet'.
ADFspectra: Select 'Excitation' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
ADFUsersGuide: UV/Vis spectra, oscillator strengths [1],
open shell excitations [1],
core excitations [1].
frequency-dependent polarizabilities
ADFinput: Select 'Polarizability' from the 'Properties' Menu.
Select the checkbox 'Calculate Polarizability'.
ADFUsersGuide: polarizabilities [1].
frequency-dependent hyperpolarizabilities
ADFinput: Select 'Hyperpolarizability' from the 'Properties' Menu.
Select the checkbox 'Calculate Hyperpolarizability'.
ADFUsersGuide: polarizabilities [1].
van der Waals dispersion coefficients
ADFinput: Select 'VanderWaals' from the 'Properties' Menu.
Select the checkbox 'Calculate Van der Waals dispersion coefs'.
ADFUsersGuide: dispersion [1,2].
Rotatory strengths (CD) and optical rotatory dispersion (ORD)
ADFinput: CD spectrum: Select Properties → Excitations, CD.
Select the checkbox 'Calculate rotatory strengths (CD)'.
Select, for example, the checkbox 'SingletAndTriplet'.
ADFspectra: CD: Select 'CD' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
ADFinput: ORD: Select 'Optical Rotation Dispersion' from the 'Properties' Menu.
Select the checkbox 'Calculate Optical Rotation'.
ADFUsersGuide: CD [1],
ORD [1].
Magnetizability
ADFinput: Select Properties → Magnetizability, Verdet.
Select 'Magnetizability' for 'Calculate'.
ADFUsersGuide: magnetizability [1]
magnetic circular dichroism (MCD) and Verdet constants
ADFinput: MCD spectrum: Select Properties → MCD.
Select the required terms (A, B, C) for 'Calculate MCD'.
ADFspectra: MCD: Select 'MCD' from the 'Spectra' Menu.
Move Mouse above the spectrum to get more information in a popup menu.
ADFinput: Select Properties → Magnetizability, Verdet.
Select 'VerdetConstant' for 'Calculate'.
ADFUsersGuide: MCD [1],
Verdet constants [1].
NMR chemical shifts, spin-spin couplings
ADFinput: Select Properties → NMR.
Select the checkbox 'Isotropic Shielding Constants' or 'Shielding Tensor', or
Select the checkbox 'Calculate spin-spin coupling constants'.
ADFUsersGuide: chemical shifts [1,2],
spin-spin couplings [1].
ESR (EPR) g-tensor, A-tensor
ADFinput: Select Properties → ESR, EPR, EFG'.
Select the checkbox 'ESR g-tensor/A-tensor'.
ADFUsersGuide: ESR [1,2].
Nuclear quadrupole coupling constants, EFG, ESR Q-tensor, quadrupole splittings
ADFinput: Select Properties → ESR, EPR, EFG.
Select the checkbox 'EFG Q-tensor'.
ADFUsersGuide: EFG [1].
Mössbauer isomer shifts
ADFinput: No special input needed.
ADFoutput: Electron Density at nucleus.
ADFUsersGuide: Mössbauer [1].
