Keyword Glossary¶

Block: global¶

&global
    spectra
    temperature
    fwhm
    spectra_verbosity
&end global

global :: spectra

Type: string
Default: None

Type of spectra to calculate. Possible values are:

NMA, IR, R — Normal Mode Analysis, Static IR, Static Raman
P, MD-IR, MD-R — Power Spectrum, Dynamic IR, Dynamic Raman
ABS, RR, MD-RR — Absorption Spectrum, Static Resonance Raman, Dynamic Resonance Raman

global :: temperature

Type: float
Default: 300.0
Unit: K

Temperature

global :: fwhm

Type: float
Default: 10
Unit: \(\mathrm{cm}^{-1}\)

Full width at half-maximum (fwhm) value for Gaussian broadening of static spectra.

global :: spectra_verbosity

Type: string
Default: normal

Verbosity setting for writing raman spectra files.

Block: system¶

&system
    filename
    type_traj
    mass_weighting
&end system

system :: type_traj

Type: string
Default: —

Defines type of the provided trajectory. Possible values are:

pos — for a trajectory of positions
vel — for a trajectory of velocities

system :: mass_weighting

Type: string
Default: —

Defines if mass weighting should be applied for spectra computation. Possible values are:

y — yes, apply mass weighting
n — no, do not apply mass weighting

Subblock: cell¶

&cell
    # Option 1
    box_xyz
    angle_alpha_beta_gamma

    # Option 2
    lattice_x
    lattice_y
    lattice_z
&end cell

system/cell :: box_xyz

Type: list[float]
Default: —
Unit: Ang

Length of the box length \(\mathbf{x}\) \(\mathbf{y}\) \(\mathbf{z}\). The box lengths can be specified individually using the keywords box_x, box_y, and box_z.

system/cell :: angle_alpha_beta_gamma

Type: list[float]
Default: —
Unit: deg

Cell angle \(\alpha\) \(\beta\) \(\gamma\). The cell angle can be specified individually using the keywords angle_alpha, angle_beta, and angle_gamma.

system/cell :: lattice_x

Type: list[float]
Default: —
Unit: Ang

Lattice vector in the x-direction of system.

system/cell :: lattice_y

Type: list[float]
Default: —
Unit: Ang

Lattice vector in the y-direction of system.

system/cell :: lattice_z

Type: list[float]
Default: —
Unit: Ang

Lattice vector in the z-direction of system.

Subblock: fragment¶

&fragment
    atom_list
&end fragment

fragment :: atom_list

Type: list[int]
Default: —

List of atomic indices that belong to a fragment (one entry per fragment).

Block: md¶

&md
    time_step
    correlation_depth
    write_acf_file
&end md

md :: time_step

Type: float
Default: —
Unit: fs

Time step of molecular dynamics trajectory.

md :: correlation_depth

Type: int
Default: —

Correlation depth used in autocorrelation function.

md :: write_acf_file

Type: string
Default: —

Flag for writing the time-autocorrelation data.

Block: static¶

&static
    displacement
    diag_hessian
    normal_freq_file
    normal_displ_file
    write_mol_file
&end static

static :: displacement

Type: float
Default: —
Unit: Ang

Finite difference displacement.

static :: diag_hessian

Type: float
Default: —

Defines if the Hessian should be diagonalized. Possible values are:

y — yes, diagonalize the Hessian –> provide force_file
n — no, load existing data –> provide normal_freq_file and normal_displ_file

static :: normal_freq_file

Type: string
Default: —
Unit: \(\mathrm{cm}^{-1}\)

The file containing the system’s normal mode frequencies.

static :: normal_displ_file

Type: string
Default: —
Unit: -

File containing the system’s normal mode displacements.

static :: write_mol_file

Type: string
Default: —

Flag for writing a Molden file for analyzing static spectra.

Block: hessian¶

&hessian
    force_file
&end hessian

static :: force_file

Type: string
Default: —
Unit: Hartree/Bohr (a.u.)

File containing the system’s forces to build the Hessian matrix.

Block: dipoles¶

&dipoles
    type_dipole
    dip_file
    dip_x_file
    dip_y_fil
    dip_z_file
&end dipoles

dipoles :: type_dipole

Type: string
Default: berry

Defines type of the provided dipole moments. Possible values are:

berry — for Berry phase dipole moments
wannier — for Wannier centers

dipoles :: dip_file

Type: string
Default: —
Unit: Debye

File containing the system’s dipole moments (if only a single file is used).

dipoles :: dip_x_file

Type: string
Default: —
Unit: Debye

File containing the system’s dipole moments obtained under an electric field in the x-direction.

dipoles :: dip_y_file

Type: string
Default: —
Unit: Debye

File containing the system’s dipole moments obtained under an electric field in the y-direction.

dipoles :: dip_z_file

Type: string
Default: —
Unit: Debye

File containing the system’s dipole moments obtained under an electric field in the z-direction.

Block: polarizabilities¶

&dipoles
    type_pol
    field_strength
    static_pol_file
&end dipoles

polarizabilities :: type_pol

Type: string
Default: -

Defines type of the provided polarizabilities. Possible values are:

induced — induced dipole moments
analytical — direct polarizabilities

dipoles :: field_strength

Type: float
Default: —
Unit: Hartree/Bohr (a.u.)

Strength of the applied electric field in atomic units.

dipoles :: static_pol_file

Type: string
Default: —
Unit: \(\mathrm{Ang}³\)

File containing the system’s static polarizabilities.

Block: rtp¶

&rtp
    rtp_time_step
    rtp_framecount
    check_pade
    pade_framecount
    damping_constant
&end rtp

rtp :: rtp_time_step

Type: float
Default: —
Unit: fs

Time step used for the RTP (real-time propagation) analysis.

rtp :: rtp_framecount

Type: int
Default: —

Number of frames used for RTP analysis.

rtp :: check_pade

Type: string
Default: ‘n’

Define if Padé interpolation should be used. Possible values are:

y — yes, apply Padé interpolation
n — no, do not apply Padé interpolation

rtp :: pade_framecount

Type: int
Default: 80000

Number of frames used after Padé interpolation.

rtp :: damping_constant

Type: float
Default: 0.1
Unit: eV

Damping constant used in RTP spectrum calculations.

Block: raman¶

&raman
    laser_in
&end raman

raman :: laser_in

Type: float or list[float]
Default: 0.5
Unit: eV

Incoming laser energy for Raman calculations. Multiple values (max 4) may be specified.