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
  • LRIGPW
  • MGRID
  • PRINT
  • STDA
  • XC

• Keywords

  • SECTION_PARAMETERS
  • ADMM_KERNEL_CORRECTION_SYMMETRIC
  • AUTO_BASIS
  • CONVERGENCE
  • DO_LRIGPW
  • EOS_SHIFT
  • EV_SHIFT
  • 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
  	&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.

  ADMM_KERNEL_CORRECTION_SYMMETRIC
  	ADMM_KERNEL_CORRECTION_SYMMETRIC {Logical}
  	ADMM correction functional in kernel is applied symmetrically.Original implementation is using a non-symmetric formula.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  AUTO_BASIS
  	AUTO_BASIS {Word} ...
  	Specify size of automatically generated auxiliary basis sets: Options={small,medium,large,huge}
  	This keyword can be repeated and it expects a list of words.
  	Default value: X X

  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]

  DO_LRIGPW
  	DO_LRIGPW {Logical}
  	Local resolution of identity for Coulomb contribution.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  EOS_SHIFT
  	EOS_SHIFT {Real}
  	Constant shift of open shell eigenvalues.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [eV]
  	Alias names for this keyword: OPEN_SHELL_SHIFT

  EV_SHIFT
  	EV_SHIFT {Real}
  	Constant shift of virtual state eigenvalues.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [eV]
  	Alias names for this keyword: VIRTUAL_SHIFT

  KERNEL
  	KERNEL {Keyword}
  	Options to compute the kernel
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: FULL Without description, yet. NONE Without description, yet. STDA Without description, yet.

  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

  OE_CORR
  	OE_CORR {Keyword}
  	Orbital energy correction potential.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: GLLB Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995 LB94 van Leeuwen and Baerends. PRA, 49:2421, 1994 NONE No orbital correction scheme is used SAOP Gritsenko, Schipper, Baerends. Chem. Phys. Lett., 302:199, 1999 SHIFT Constant shift of virtual and/or open-shell orbitals

  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