Spectroscopic properties

If possible do a molecular property in a single point run.
BOB: Browse the output to find the values (scalars, vectors, tensors) of the calculated property.

IR frequencies and intensities

ADFinput: Select 'Main Options' from the Menu on the right hand side. 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].

Time-dependent DFT

ADFUsersGuide: TDDFT [1].

UV/Vis spectra, oscillator strengths, open shell excitations, core excitations

ADFinput: Select 'Excitations' 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 (hyper)polarizabilities

ADFinput: Select 'Polarizability' from the 'Properties' Menu. Select the property 'Polarizability', 'StatHyperpol' or 'DynHyperpol' from the 'Property' popup Menu.
ADFUsersGuide: polarizabilities [1].

(Resonance) Raman

ADFinput: Select 'Main Options' from the Menu on the right hand side. Select the 'Frequencies' in the 'Preset' menu. Next select 'Polarizability' from the 'Properties' Menu. Select the property 'Raman' from the 'Property' popup Menu.
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],.

van der Waals dispersion coefficients

ADFinput: Select 'Polarizability' from the 'Properties' Menu. Select the property 'VanDerWaals' from the 'Property' popup Menu.
ADFUsersGuide: dispersion [1,2].

Rotatory strengths (CD) and optical rotatory dispersion (ORD)

ADFinput: CD spectrum: Select 'Excitations' from the 'Properties' Menu. 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 'Polarizability' from the 'Properties' Menu. Select the property 'OpticalRotation' from the 'Property' popup Menu.
ADFUsersGuide: CD [1], ORD [1].

NMR chemical shifts, spin-spin couplings

ADFinput: Select 'NMR' from the 'Properties' Menu. 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 'ESR, EPR, EFG' from the 'Properties' Menu. Select the checkbox 'ESR g-tensor/A-tensor'.
ADFUsersGuide: ESR [1,2].

Nuclear quadrupole coupling constants

ADFinput: Select 'ESR, EPR, EFG' from the 'Properties' Menu. Select the checkbox 'EFG Q-tensor'.
ADFUsersGuide: EFG [1].