Editing ADF View (section)

== '''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'.
http://www.scm.com/Doc/Doc2007.01/ADFGUI/ADFGUI_quickreference/print.html
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].