XAS_TDP

XAS simulations using linear-response TDDFT. Excitation from specified core orbitals is 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

Type: logical
Default: F
Lone keyword: T
Usage: &TDP_XAS {logical}

Description: controls the activation of XAS simulations with linear response TDDFT.

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CHECK_ONLY

Type: logical
Default: F
Lone keyword: T
Usage: CHECK_ONLY {logical}

Description: 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

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DIPOLE_FORM

Type: enum
Default: VELOCITY
Aliases: DIP_FORM
Usage: DIPOLE_FORM {string}

Description: Type of integral to get the oscillator strengths in the dipole approximation

Valid values:

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

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

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ENERGY_RANGE

Type: real
Default: -1.00000000E+000
Aliases: E_RANGE
Usage: ENERGY_RANGE {real}

Description: 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.

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EPS_FILTER

Type: real
Default: 1.00000000E-010
Aliases: EPS_FILTER_MATRIX
Usage: EPS_FILTER {real}

Description: The threshold used for sparse matrix operations

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EPS_PGF_XAS

Type: real
Aliases: EPS_PGF, EPS_PGF_XAS_TDP
Usage: EPS_PGF_XAS {real}

Description: The threshold used to determine the spatial 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.

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EXCITATIONS

Type: enum
Default: RCS_SINGLET
Repeatable: yes
Aliases: EXCITATION
Usage: EXCITATIONS {string}

Description: Specify the type of excitation to consider. In case of a restricted 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.

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

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GRID

Type: string[3]
Repeatable: yes
Aliases: ATOMIC_GRID
Usage: GRID {string} {integer} {integer}

Description: 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 >

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N_EXCITED

Type: integer
Default: -1
Aliases: N_ROOTS
Usage: N_EXCITED {integer}

Description: 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

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QUADRUPOLE

Type: logical
Default: F
Aliases: DO_QUADRUPOLE, DO_QUAD, QUAD
Lone keyword: T
Usage: QUADRUPOLE {logical}

Description: Compute the electric quadrupole contribution to the oscillator strenghts (in the length representation with the origin set on the relevant excited atom)

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RESTART_FROM_FILE

Type: string[ ]
Aliases: RESTART_FILENAME, RST_FILENAME, RESTART_FILE, RST_FILE
Usage: RESTART_FROM_FILE

Description: 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.

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SPIN_DIPOLE

Type: logical
Default: F
Aliases: DIPOLE_SPIN
Lone keyword: T
Usage: SPIN_DIPOLE {logical}

Description: Whether the detailed contributions of the dipole oscillator strengths for alpha and beta spins should be printed.

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SPIN_ORBIT_COUPLING

Type: logical
Default: F
Aliases: SOC
Lone keyword: T
Usage: SOC {logical}

Description: 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.

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TAMM_DANCOFF

Type: logical
Default: T
Aliases: TDA
Lone keyword: T
Usage: TAMM_DANCOFF {logical}

Description: Whether the Tamm-Dancoff approximation should be used.

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XYZ_DIPOLE

Type: logical
Default: F
Aliases: DIPOLE_XYZ
Lone keyword: T
Usage: XYZ_DIPOLE {logical}

Description: Whether the detailed contributions of the dipole oscillator strengths along the X,Y,Z directions should be printed.

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