Overview of input optionsΒΆ

Below is the overview for all the keys in the VibrationalAnalysis block:

VibrationalAnalysis
   AbsorptionSpectrum
      AbsorptionRange float_list
      FrequencyGridPoints integer
      LineWidth float
      SpectrumOffset [absolute | relative]
   End
   Displacement float
   ExcitationSettings
      EnergyInline float
      ExcitationFile string
      ExcitationInputFormat [File | Inline]
      GradientInline # Non-standard block. See details.
         ...
      End
      Singlet # Non-standard block. See details.
         ...
      End
      Triplet # Non-standard block. See details.
         ...
      End
   End
   ModeTracking
      HessianGuess [Unit | File | UFF]
      HessianInline # Non-standard block. See details.
         ...
      End
      HessianPath string
      ToleranceForBasis float
      ToleranceForNorm float
      ToleranceForResidual float
      ToleranceForSpectrum float
      TrackingMethod [...]
      UpdateMethod [JD | D | I]
   End
   NormalModes
      MassWeightInlineMode [True | False]
      ModeFile string
      ModeInline # Non-standard block. See details.
         ...
      End
      ModeInputFormat [File | Inline | Hessian]
      ModeSelect
         DisplacementBound float
         FreqAndIRRange float_list
         FreqRange float_list
         Full [True | False]
         HighFreq integer
         HighIR integer
         IRRange float_list
         ImFreq [True | False]
         LargestDisplacement integer
         LowFreq integer
         LowFreqNoIm integer
         LowIR integer
         ModeNumber integer_list
      End
      ScanModes [True | False]
   End
   ResonanceRaman
      IncidentFrequency float
      LifeTime float
      RamanOrder integer
      RamanRange float_list
   End
   Type [ModeScanning | ModeTracking | ModeRefinement | VibronicStructure | VibronicStructureTracking | VibronicStructureRefinement | ResonanceRaman]
   VSTRestartFile string
End
VibrationalAnalysis
Type:Block
Description:Input data for all vibrational analysis utilities in the AMS driver.
AbsorptionSpectrum
Type:Block
Description:Settings related to the integration of the spectrum for vibronic tasks.
AbsorptionRange
Type:Float List
Default value:[-200.0, 4000.0]
Unit:cm-1
Recurring:True
Description:Specifies frequency range of the vibronic absorption spectrum to compute. (2 numbers: an upper and a lower bound.)
FrequencyGridPoints
Type:Integer
Default value:400
Description:Number of grid points to use for the spectrum
LineWidth
Type:Float
Default value:200.0
Unit:cm-1
Description:Lorentzian line-width.
SpectrumOffset
Type:Multiple Choice
Default value:relative
Options:[absolute, relative]
Description:Specifies whether provided frequency range are absolute frequencies or frequencies relative to computed 0-0 excitation energy.
Displacement
Type:Float
Description:Step size for finite difference calculations.
ExcitationSettings
Type:Block
Description:Block that contains settings related to the excitation for vibronic tasks.
EnergyInline
Type:Float
Unit:hartree
Description:Vertical excitation energy, used when [ExcitationInfo] = [Inline].
ExcitationFile
Type:String
Description:Path to a .rkf/.t21 file containing the excited state information (gradients, transition dipoles and energies).
ExcitationInputFormat
Type:Multiple Choice
Default value:File
Options:[File, Inline]
Description:Select how the application should retrieve the excited state information (energy, gradient).
GradientInline
Type:Non-standard block
Description:Excited state gradient at ground state equilibrium geometry, used when [ExcitationInfo] = [Inline].
Singlet
Type:Non-standard block
Description:Symmetry labels + integer indices of desired singlet transitions (VG-FC absorption spectra support only 1 at a time)
Triplet
Type:Non-standard block
Description:Symmetry labels + integer indices of desired triplet transitions (VG-FC absorption spectra support only 1 at a time)
ModeTracking
Type:Block
Description:Input data for Mode Tracking.
HessianGuess
Type:Multiple Choice
Default value:UFF
Options:[Unit, File, UFF]
GUI name:Guess Hessian
Description:Sets how to obtain the guess for the Hessian used in the preconditioner (if one is to be used).
HessianInline
Type:Non-standard block
Description:Initial guess for the (non-mass-weighted) Hessian in a 3N x 3N block, used when [HessianGuess] = [Inline].
HessianPath
Type:String
Description:Path to a .rkf file containing the initial guess for the Hessian, used when [HessianGuess] = [File].
ToleranceForBasis
Type:Float
Default value:0.0001
Description:Convergence tolerance for the contribution of the newest basis vector to the tracked mode.
ToleranceForNorm
Type:Float
Default value:0.0005
Description:Convergence tolerance for residual RMS value.
ToleranceForResidual
Type:Float
Default value:0.0005
Description:Convergence tolerance for the maximum component of the residual vector.
ToleranceForSpectrum
Type:Float
Default value:0.01
Description:Convergence tolerance for the spectrum in Vibronic Structure Tracking.
TrackingMethod
Type:Multiple Choice
Default value:OverlapInitial
Options:[OverlapInitial, DifferenceInitial, FreqInitial, IRInitial, OverlapPrevious, DifferencePrevious, FreqPrevious, IRPrevious, HighestFreq, HighestIR, LowestFreq, LowestResidual]
Description:Set the tracking method that will be used. Vibronic Structure Tracking uses Largest Displacement.
UpdateMethod
Type:Multiple Choice
Options:[JD, D, I]
Description:Chooses the method for expanding the Krylov subspace: (I) No preconditioner (VST default), (D) Davidson or (JD) vdVorst-Sleijpen variant of Jacobi-Davidson (Mode tracking default).
NormalModes
Type:Block
Description:All input related to processing of normal modes. Not available for vibronic structure tracking (as no modes are required there).
MassWeightInlineMode
Type:Bool
Default value:True
Description:MODE TRACKING ONLY: The supplied modes must be mass-weighted. This tells the program to mass-weight the supplied modes in case this has not yet been done. (True means the supplied modes will be mass-weighted by the program, e.g. the supplied modes are non-mass-weighted.)
ModeFile
Type:String
Description:Path to a .rkf or .t21 file containing the modes which are to be scanned. Which modes will be scanned is selected using the criteria from the [ModeSelect] block.) This key is optional for Resonance Raman and Vibronic Structure. These methods can also calculate the modes using the engine.
ModeInline
Type:Non-standard block
Recurring:True
Description:MODE TRACKING ONLY: Coordinates of the mode which will be tracked in a N x 3 block (same as for atoms), used when [ModeInputFormat] = [Inline]. Rows must be ordered in the same way as in the [System%Atoms] block. Mode Tracking only.
ModeInputFormat
Type:Multiple Choice
Default value:File
Options:[File, Inline, Hessian]
GUI name:Tracked mode source
Description:Set how the initial guesses for the modes are supplied. Only mode tracking supports the Inline and Hessian options.
ModeSelect
Type:Block
Description:Pick which modes to read from those from file.
DisplacementBound
Type:Float
Description:Vibronic Structure (Refinement), Resonance Raman: Select all modes with a dimensionless oscillator displacement greater than the specified value.
FreqAndIRRange
Type:Float List
Unit:cm-1 and km/mol
Recurring:True
Description:Specifies a combined frequency and IR intensity range within which all modes will be selected. (First 2 numbers are the frequency range, last 2 numbers are the IR intensity range.)
FreqRange
Type:Float List
Unit:cm-1
Recurring:True
Description:Specifies a frequency range within which all modes will be selected. (2 numbers: a upper and a lower bound.)
Full
Type:Bool
Default value:False
GUI name:All modes
Description:Select all modes.
HighFreq
Type:Integer
GUI name:# High frequencies
Description:Select the N modes with the highest frequencies.
HighIR
Type:Integer
GUI name:# High IR
Description:Select the N modes with the largest IR intensities.
IRRange
Type:Float List
Unit:km/mol
Recurring:True
Description:Specifies an IR intensity range within which all modes will be selected. (2 numbers: a upper and a lower bound.)
ImFreq
Type:Bool
Default value:False
GUI name:All imaginary frequencies
Description:Select all modes with imaginary frequencies.
LargestDisplacement
Type:Integer
Description:Vibronic Structure (Refinement), Resonance Raman: Select the N modes with the largest VG-FC displacement.
LowFreq
Type:Integer
GUI name:# Low frequencies
Description:Select the N modes with the lowest frequencies. (Includes imaginary modes which are recorded with negative frequencies.)
LowFreqNoIm
Type:Integer
GUI name:# Low positive frequencies
Description:Select the N modes with the lowest non-negative frequencies. (Imaginary modes have negative frequencies and are thus omitted here.)
LowIR
Type:Integer
GUI name:# Low IR
Description:Select the N modes with the smallest IR intensities.
ModeNumber
Type:Integer List
GUI name:Mode numbers
Description:Indices of the modes to select.
ScanModes
Type:Bool
Default value:False
GUI name:Scan after refining
Description:Supported by: Mode Tracking, Mode Refinement, Vibronic Structure Refinement: If enabled an additional displacement will be performed along the new modes at the end of the calculation to obtain refined frequencies and IR intensities. Equivalent to running the output file of the mode tracking calculation through the AMS ModeScanning task.
ResonanceRaman
Type:Block
Description:Block that contains settings for the calculation of Resonance Raman calculations
IncidentFrequency
Type:Float
Unit:cm-1
Description:Frequency of incident light. Also used to determine most important excitation in case more than one is provided.
LifeTime
Type:Float
Default value:0.00045
Unit:hartree
Description:Lifetime of Raman excited state.
RamanOrder
Type:Integer
Default value:2
Description:Order up to which to compute Raman transitions
RamanRange
Type:Float List
Default value:[0.0, 2000.0]
Unit:cm-1
Recurring:True
Description:Specifies frequency range of the Raman spectrum to compute. (2 numbers: a upper and a lower bound.)
Type
Type:Multiple Choice
Options:[ModeScanning, ModeTracking, ModeRefinement, VibronicStructure, VibronicStructureTracking, VibronicStructureRefinement, ResonanceRaman]
Description:Specifies the type of vibrational analysis that should be performed
VSTRestartFile
Type:String
Description:Path to a .rkf file containing restart information for VST.