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.
Vibrational spectroscopy
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].
(Resonance) Raman
ADFinput: Select 'Main Options' from the Menu on the right hand side.
Select the 'Frequencies' in the 'Preset' menu.
Next select 'Task: Frequencies' from the 'Properties' Menu.
Select the checkbox 'Raman intensities in range'.
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 'Main Options' from the Menu on the right hand side.
Select the 'Frequencies' in the 'Preset' menu.
Next select 'Task: Frequencies' from the 'Properties' Menu.
Select the checkbox 'alculate 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' 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].
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].
