TDDFPT

References: Iannuzzi2005, Hanasaki2025, HernandezSegura2025

Controls time-dependent density functional perturbation theory (TDDFPT) calculations for electronic excitations and related properties. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T

Description: Activates the TDDFPT procedure.

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ADMM_KERNEL_CORRECTION_SYMMETRIC

Type: logical
Default: T
Lone keyword: T

Description: ADMM correction functional in kernel is applied symmetrically. Original implementation is using a non-symmetric formula.

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ADMM_KERNEL_XC_CORRECTION

Type: logical
Default: T
Lone keyword: T

Description: Use/Ignore ADMM correction xc functional for TD kernel. XC correction functional is defined in ground state XC section.

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AUTO_BASIS

Type: string[ ]
Default: X X
Repeatable: yes
Usage: AUTO_BASIS {basis_type} {basis_size}

Description: Specify type and size of automatically generated auxiliary (RI) basis sets. Exactly two arguments are required for this option. The first argument of basis type should be one of the following: P_LRI_AUX. The second argument of basis size should be one of the following: SMALL, MEDIUM, LARGE, or HUGE. The default is not using any of these basis sets, requested by AUTO_BASIS X X (exactly as written here).

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CONVERGENCE

Type: real
Default: 1.00000000E-005 [hartree]

Description: Target accuracy for excited state energies.

Mentions: ⭐Time-Dependent DFT

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DIRECTIONAL_EXCITON_DESCRIPTORS

Type: logical
Default: F

Description: Print cartesian components of exciton descriptors.

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DO_BSE

Type: logical
Default: F
Lone keyword: T
Usage: DO_BSE

Description: Choosing BSE kernel.

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DO_BSE_GW_ONLY

Type: logical
Default: F
Lone keyword: T
Usage: DO_BSE_GW_ONLY

Description: Debug option for BSE kernel.

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DO_BSE_W_ONLY

Type: logical
Default: F
Lone keyword: T
Usage: DO_BSE_W_ONLY

Description: Debug option for BSE kernel.

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DO_LRIGPW

Type: logical
Default: F

Description: Local resolution of identity for Coulomb contribution.

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DO_SMEARING

Type: logical
Default: F
Lone keyword: T

Description: Implying smeared occupation.

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EOS_SHIFT

Type: real
Default: 0.00000000E+000 [eV]
Aliases: OPEN_SHELL_SHIFT
Usage: EOS_SHIFT 0.200

Description: Constant shift of open shell eigenvalues.

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EV_SHIFT

Type: real
Default: 0.00000000E+000 [eV]
Aliases: VIRTUAL_SHIFT
Usage: EV_SHIFT 0.500

Description: Constant shift of virtual state eigenvalues.

Mentions: ⭐Time-Dependent DFT

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EXCITON_DESCRIPTORS

Type: logical
Default: F

Description: Compute exciton descriptors. Details given in Manual section about Bethe Salpeter equation.

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KERNEL

Type: enum
Default: FULL
Usage: KERNEL FULL

Description: Options to compute the kernel

Valid values:

  • FULL

  • STDA

  • NONE

Mentions: ⭐Time-Dependent DFT

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MAX_ITER

Type: integer
Default: 50

Description: Maximal number of iterations to be performed.

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MAX_KV

Type: integer
Default: 5000

Description: Maximal number of Krylov space vectors. Davidson iterations will be restarted upon reaching this limit.

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MIN_AMPLITUDE

Type: real
Default: 5.00000000E-002

Description: The smallest excitation amplitude to print.

Mentions: ⭐Time-Dependent DFT

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NLUMO

Type: integer
Default: -1

Description: Number of unoccupied orbitals to consider. Default is to use all unoccupied orbitals (-1).

Mentions: ⭐Time-Dependent DFT

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NPROC_STATE

Type: integer
Default: 0

Description: Number of MPI processes to be used per excited state. Default is to use all MPI processes (0).

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NSTATES

Type: integer
Default: 1

Description: Number of excited states to converge.

Mentions: ⭐Time-Dependent DFT

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OE_CORR

Type: enum
Default: NONE

Description: Orbital energy correction potential.

Valid values:

  • NONE No orbital correction scheme is used

  • LB94 van Leeuwen and Baerends. PRA, 49:2421, 1994

  • GLLB Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995

  • SAOP Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999

  • SHIFT Constant shift of virtual and/or open-shell orbitals

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ORTHOGONAL_EPS

Type: real
Default: 1.00000000E-004

Description: The largest possible overlap between the ground state and orthogonalised excited state wave-functions. Davidson iterations will be restarted when the overlap goes beyond this threshold in order to prevent numerical instability.

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RESTART

Type: logical
Default: F
Lone keyword: T

Description: Restart the TDDFPT calculation if a restart file exists

Mentions: ⭐Time-Dependent DFT

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RKS_TRIPLETS

Type: logical
Default: F

Description: Compute triplet excited states using spin-unpolarised molecular orbitals.

Mentions: ⭐Time-Dependent DFT

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SPINFLIP

Type: enum
Default: NONE
Usage: SPINFLIP NONCOLLINEAR

Description: Selects the type of spin-flip TDDFPT kernel

Valid values:

  • NONE Only molecular orbital energy differences are considered

  • COLLINEAR MO energy diferences and Fock exchange contributions are considered

  • NONCOLLINEAR MO energy differences, Fock exchange and Noncollinear local exchange-correlation kernel are considered

References: HernandezSegura2025

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WFN_RESTART_FILE_NAME

Type: string
Aliases: RESTART_FILE_NAME
Usage: WFN_RESTART_FILE_NAME

Description: Name of the wave function restart file, may include a path. If no file is specified, the default is to open the file as generated by the wave function restart print key.

Mentions: ⭐Time-Dependent DFT

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