Overview of input options¶
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.