Section TDDFPT

• 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.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT

• This section cannot be repeated.

• This section cites the following reference: [Iannuzzi2005]

• Subsections

  • DIPOLE_MOMENTS
  • MGRID
  • PRINT
  • XC

• Keywords

  • SECTION_PARAMETERS
  • CONVERGENCE
  • MAX_ITER
  • MAX_KV
  • MIN_AMPLITUDE
  • NLUMO
  • NPROC_STATE
  • NSTATES
  • ORTHOGONAL_EPS
  • RESTART
  • RKS_TRIPLETS
  • WFN_RESTART_FILE_NAME

• Keyword descriptions

  SECTION_PARAMETERS
  	&TDDFPT {Logical}
  	Controls the activation of the TDDFPT procedure
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CONVERGENCE
  	CONVERGENCE {Real}
  	Target accuracy for excited state energies.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005
  	Default unit: [hartree]

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximal number of iterations to be performed.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  MAX_KV
  	MAX_KV {Integer}
  	Maximal number of Krylov space vectors. Davidson iterations will be restarted upon reaching this limit.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5000

  MIN_AMPLITUDE
  	MIN_AMPLITUDE {Real}
  	The smallest excitation amplitude to print.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-002

  NLUMO
  	NLUMO {Integer}
  	Number of unoccupied orbitals to consider. Default is to use all unoccupied orbitals (-1).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  NPROC_STATE
  	NPROC_STATE {Integer}
  	Number of MPI processes to be used per excited state. Default is to use all processors (0).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  NSTATES
  	NSTATES {Integer}
  	Number of excited states to converge.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  ORTHOGONAL_EPS
  	ORTHOGONAL_EPS {Real}
  	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.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  RESTART
  	RESTART {Logical}
  	Restart the TDDFPT calculation if a restart file exists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RKS_TRIPLETS
  	RKS_TRIPLETS {Logical}
  	Compute triplet excited states using spin-unpolarised molecular orbitals.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  WFN_RESTART_FILE_NAME
  	WFN_RESTART_FILE_NAME {String}
  	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.
  	This keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: RESTART_FILE_NAME