Section XC_KERNEL

• The xc kernel to use (CAREFUL: xc kernel here refers to kernels that are not derived from an xc functional, but rather are modelled directly. This kernel will be used in a TDDFPT calculation. Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT / XC / XC_KERNEL

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • C_CAA
  • C_CAB
  • C_XAA
  • GAMMA
  • PARAMETER
  • SCALE_C
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	&XC_KERNEL {Keyword}
  	Selection of kernel functionals.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: GGAFXC Fxc model from fit to PBE functional LDAFXC Fxc based on LDA functionals NONE NONE PADEFXC Fxc based on LDA PADE approximation

  C_CAA
  	C_CAA {Real} {Real} {Real}
  	B97 C parameters for opposite spin correlation.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 1.70000000E-001 2.35000000E+000 -2.55000000E+000

  C_CAB
  	C_CAB {Real} {Real} {Real}
  	B97 C parameters for same spin correlation.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 1.00000000E+000 7.50000000E-001 -4.60000000E+000

  C_XAA
  	C_XAA {Real} {Real} {Real}
  	B97 C parameters for exchange
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 1.00000000E+000 6.30000000E-001 9.40000000E-001

  GAMMA
  	GAMMA {Real} {Real} {Real}
  	B97 GAMMA parameters [gx, gab, gaa]
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 4.00000000E-003 6.00000000E-003 2.00000000E-001

  PARAMETER
  	PARAMETER {Real} ...
  	List of parameters specific to the kernel function
  	This keyword cannot be repeated and it expects a list of reals.

  SCALE_C
  	SCALE_C {Real}
  	Scaling parameter for correlation kernel.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_X
  	SCALE_X {Real}
  	Scaling parameter for exchange kernel.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000