# TDDFPT

References: Iannuzzi2005

Parameters needed to set up the Time-Dependent Density Functional Perturbation Theory. Current implementation works for hybrid functionals. Can be used with Gaussian and Plane Waves (GPW) method only. [Edit on GitHub]

Subsections

- DIPOLE_MOMENTS
- LINRES
- LRIGPW
- MGRID
- PRINT
- SOC
- STDA
- XC

## Keywords

- SECTION_PARAMETERS

- ADMM_KERNEL_CORRECTION_SYMMETRIC

- ADMM_KERNEL_XC_CORRECTION

- AUTO_BASIS

- CONVERGENCE

- DIRECTIONAL_EXCITON_DESCRIPTORS

- DO_LRIGPW

- DO_SMEARING

- EOS_SHIFT

- EV_SHIFT

- EXCITON_DESCRIPTORS

- KERNEL

- MAX_ITER

- MAX_KV

- MIN_AMPLITUDE

- NLUMO

- NPROC_STATE

- NSTATES

- OE_CORR

- ORTHOGONAL_EPS

- RESTART

- RKS_TRIPLETS

- WFN_RESTART_FILE_NAME

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Controls the activation of the TDDFPT procedure [Edit on GitHub]

ADMM_KERNEL_CORRECTION_SYMMETRIC: logical = T

  Lone keyword: `T`

  ADMM correction functional in kernel is applied symmetrically. Original implementation is using a non-symmetric formula. [Edit on GitHub]

ADMM_KERNEL_XC_CORRECTION: logical = T

  Lone keyword: `T`

  Use/Ignore ADMM correction xc functional for TD kernel. XC correction functional is defined in ground state XC section. [Edit on GitHub]

AUTO_BASIS: string[ ] = X X

  Keyword can be repeated.

  Usage: AUTO_BASIS {basis_type} {basis_size}

  Specify size of automatically generated auxiliary basis sets: Options={small,medium,large,huge} [Edit on GitHub]

CONVERGENCE: real = 1.00000000E-005 [hartree]

  Target accuracy for excited state energies. [Edit on GitHub]

DIRECTIONAL_EXCITON_DESCRIPTORS: logical = F

  Print cartesian components of exciton descriptors. [Edit on GitHub]

DO_LRIGPW: logical = F

  Local resolution of identity for Coulomb contribution. [Edit on GitHub]

DO_SMEARING: logical = F

  Lone keyword: `T`

  Implying smeared occupation. [Edit on GitHub]

EOS_SHIFT: real = 0.00000000E+000 [eV]

  Aliases: OPEN_SHELL_SHIFT

  Usage: EOS_SHIFT 0.200

  Constant shift of open shell eigenvalues. [Edit on GitHub]

EV_SHIFT: real = 0.00000000E+000 [eV]

  Aliases: VIRTUAL_SHIFT

  Usage: EV_SHIFT 0.500

  Constant shift of virtual state eigenvalues. [Edit on GitHub]

EXCITON_DESCRIPTORS: logical = F

  Compute exciton descriptors. Details given in Manual section about Bethe Salpeter equation. [Edit on GitHub]

KERNEL: enum = FULL

  Usage: KERNEL FULL

  Valid values:

  - `FULL`

  - `STDA`

  - `NONE`

  Options to compute the kernel [Edit on GitHub]

MAX_ITER: integer = 50

  Maximal number of iterations to be performed. [Edit on GitHub]

MAX_KV: integer = 5000

  Maximal number of Krylov space vectors. Davidson iterations will be restarted upon reaching this limit. [Edit on GitHub]

MIN_AMPLITUDE: real = 5.00000000E-002

  The smallest excitation amplitude to print. [Edit on GitHub]

NLUMO: integer = -1

  Number of unoccupied orbitals to consider. Default is to use all unoccupied orbitals (-1). [Edit on GitHub]

NPROC_STATE: integer = 0

  Number of MPI processes to be used per excited state. Default is to use all processors (0). [Edit on GitHub]

NSTATES: integer = 1

  Number of excited states to converge. [Edit on GitHub]

OE_CORR: enum = NONE

  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

  Orbital energy correction potential. [Edit on GitHub]

ORTHOGONAL_EPS: real = 1.00000000E-004

  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. [Edit on GitHub]

RESTART: logical = F

  Lone keyword: `T`

  Restart the TDDFPT calculation if a restart file exists [Edit on GitHub]

RKS_TRIPLETS: logical = F

  Compute triplet excited states using spin-unpolarised molecular orbitals. [Edit on GitHub]

WFN_RESTART_FILE_NAME: string

  Aliases: RESTART_FILE_NAME

  Usage: WFN_RESTART_FILE_NAME <FILENAME>

  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. [Edit on GitHub]