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

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

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

ADMM_KERNEL_CORRECTION_SYMMETRIC: logical = F

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]

Mentions: ⭐Optical Spectroscopy

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

DO_LRIGPW: logical = F

Local resolution of identity for Coulomb contribution. [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

Mentions: ⭐Optical Spectroscopy

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

KERNEL: enum = FULL

Usage: KERNEL FULL

Valid values:

  • FULL

  • STDA

  • NONE

Mentions: ⭐Optical Spectroscopy

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

Mentions: ⭐Optical Spectroscopy

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

NLUMO: integer = -1

Mentions: ⭐Optical Spectroscopy

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

Mentions: ⭐Optical Spectroscopy

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

Mentions: ⭐Optical Spectroscopy

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

RKS_TRIPLETS: logical = F

Mentions: ⭐Optical Spectroscopy

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

Mentions: ⭐Optical Spectroscopy

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]