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

  • MGRID
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • ADDED_STATES
  • ADD_DEGENERATE_STATES
  • CONVERGENCE
  • DEGENERATE_EPS
  • MAX_ITER
  • MAX_KV
  • MAX_REORTHO
  • MIN_AMPLITUDE
  • 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.

  ADDED_STATES
  	ADDED_STATES {Integer}
  	Number of additional excited states in the active space (-1 means all virtual orbitals).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  ADD_DEGENERATE_STATES
  	ADD_DEGENERATE_STATES {Logical}
  	Automatically include degenerate excited states into the active space.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  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]

  DEGENERATE_EPS
  	DEGENERATE_EPS {Real}
  	Energy threshold which controls when excited states are considered to be degenerate.
  	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

  MAX_REORTHO
  	MAX_REORTHO {Integer}
  	Maximal number of orthogonalisation iterations. Davidson iterations will be restarted if orthogonality is not reached.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  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

  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