XAS_TDP

XAS simulations using linear-response TDDFT. Excitation from specified core orbitals are considered one at a time. In case of high symmetry structures, donor core orbitals should be localized. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &TDP_XAS {logical}

controls the activation of XAS simulations with linear response TDDFT. [Edit on GitHub]

CHECK_ONLY: logical = F

Lone keyword: T

Usage: CHECK_ONLY {logical}

This keyword defines whether the full calculation should be done or not. If set to .TRUE., only the determination of donor MOs is conducted. This run option allows for cheap verification of the input parameters [Edit on GitHub]

DIPOLE_FORM: enum = VELOCITY

Aliases: DIP_FORM

Usage: DIPOLE_FORM {string}

Valid values:

  • LENGTH Length form ⟨ 0 | e r | n ⟩

  • VELOCITY Velocity form ⟨ 0 | d/dr | n ⟩

Type of integral to get the oscillator strengths in the dipole approximation [Edit on GitHub]

ENERGY_RANGE: real = -1.00000000E+000

Aliases: E_RANGE

Usage: ENERGY_RANGE {real}

The energy range in eV for which excitations are considered. Only excitated states within the range of: first excitation energy + ENERGY_RANGE are kept. If ENERGY_RANGE and N_EXCITED are specified, the former has priority. Negative values are ignored and N_EXCITED takes over. [Edit on GitHub]

EPS_FILTER: real = 1.00000000E-010

Aliases: EPS_FILTER_MATRIX

Usage: EPS_FILTER {real}

Mentions: ⭐X-Ray Absorption from TDDFT

The threshold used for sparse matrix operations [Edit on GitHub]

EPS_PGF_XAS: real

Aliases: EPS_PGF ,EPS_PGF_XAS_TDP

Usage: EPS_PGS_XAS {real}

Mentions: ⭐X-Ray Absorption from TDDFT

The threshold used to determine the spacial extent of all primitive Gaussian functions used for the construction of neighbor lists in the XAS_TDP method. By default, takes the value of QS%EPS_PGF_ORB. Useful if the former value is tiny due to possible ground state HFX contributions. [Edit on GitHub]

EXCITATIONS: enum = RCS_SINGLET

Keyword can be repeated.

Aliases: EXCITATION

Usage: EXCITATIONS {string}

Valid values:

  • RCS_SINGLET Singlet excitation on top of restricted closed-shell ground state

  • RCS_TRIPLET Triplet excitation on top of restricted closed-shell ground state

  • OS_SPIN_CONS Spin-conserving excitations on top of open-shell ground state

  • OS_SPIN_FLIP Spin-flip excitation on top of open-shell ground state

Mentions: ⭐X-Ray Absorption from TDDFT

Specify the type of excitation to consider. In case of a resctricted closed-shell ground state calculation, RCS_SINGLET or/and RCS_TRIPLET can be chosen. In case of a open-shell ground state calculation (either UKS or ROKS), standard spin conserving excitation (OS_SPIN_CONS) or/and spin-flip excitation (OS_SPIN_FLIP) can be chosen. [Edit on GitHub]

GRID: string[3]

Keyword can be repeated.

Aliases: ATOMIC_GRID

Usage: GRID {string} {integer} {integer}

Mentions: ⭐X-Ray Absorption from TDDFT

Specification of the atomic angular and radial grids for a given atomic kind. This keyword can/should be repeated for each excited kind. The default grid dimensions are those set for the GAPW ground state calculation. These grids are used for the xc-kernel integration. Usage: GRID < KIND > < LEBEDEV_GRID > < RADIAL_GRID > [Edit on GitHub]

N_EXCITED: integer = -1

Aliases: N_ROOTS

Usage: N_EXCITED {integer}

The number of excited states to compute per donor molecular orbital. (e.g. if 2p excitations, 3*N_EXCITED excited states are considered). If N_EXCITED is set to -1, all excitations are considered [Edit on GitHub]

QUADRUPOLE: logical = F

Aliases: DO_QUADRUPOLE ,DO_QUAD ,QUAD

Lone keyword: T

Usage: QUADRUPOLE {logical}

Compute the electric quadrupole contribution to the oscillator strenghts (in the length representation with the origin set on the relevant excited atom) [Edit on GitHub]

RESTART_FROM_FILE: string

Aliases: RESTART_FILENAME ,RST_FILENAME ,RESTART_FILE ,RST_FILE

Usage: RESTART_FROM_FILE

By providing a RESTART file containing the linear-response orbitals and excitations energies from a previous calculation, all computations are skipped except for the corresponding PDOS and/or CUBE file printing as defined in the PRINT subsection. Basis sets and geometry need to be consistent. [Edit on GitHub]

SPIN_ORBIT_COUPLING: logical = F

Aliases: SOC

Lone keyword: T

Usage: SOC {logical}

Mentions: ⭐X-Ray Absorption from TDDFT

Whether spin-orbit coupling should be added. Note: only applies for spin-restricted calculations with singlet and triplet excitations OR spin-unrestricted calculations with both spin-conserving and spin-flip. [Edit on GitHub]

TAMM_DANCOFF: logical = T

Aliases: TDA

Lone keyword: T

Usage: TAMM_DANCOFF {logical}

Whether the Tamm-Dancoff approximation should be used. [Edit on GitHub]

XYZ_DIPOLE: logical = F

Aliases: DIPOLE_XYZ

Lone keyword: T

Usage: XYZ_DIPOLE {logical}

Whether the detailed contributions of the dipole oscillator strengths along the X,Y,Z directions should be printed. [Edit on GitHub]