Section HYB_GGA_XC_CASE21

• CASE21: Constrained And Smoothed semi-Empirical 2021 functional  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES / EPR / PRINT / G_TENSOR / XC / XC_FUNCTIONAL / HYB_GGA_XC_CASE21

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _AX
  • _CC0
  • _CC1
  • _CC2
  • _CC3
  • _CC4
  • _CC5
  • _CC6
  • _CC7
  • _CC8
  • _CC9
  • _CX0
  • _CX1
  • _CX2
  • _CX3
  • _CX4
  • _CX5
  • _CX6
  • _CX7
  • _CX8
  • _CX9
  • _GAMMAC
  • _GAMMAX

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_CASE21 {Logical}
  	Activates the functional.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SCALE
  	SCALE {Real}
  	Scales this functional  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _AX
  	_AX {Real}
  	ax parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E-001

  _CC0
  	_CC0 {Real}
  	cc0 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.14597000E+000

  _CC1
  	_CC1 {Real}
  	cc1 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.98463000E-001

  _CC2
  	_CC2 {Real}
  	cc2 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.60252000E-001

  _CC3
  	_CC3 {Real}
  	cc3 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.30431000E-001

  _CC4
  	_CC4 {Real}
  	cc4 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.97762000E-001

  _CC5
  	_CC5 {Real}
  	cc5 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.57063000E-001

  _CC6
  	_CC6 {Real}
  	cc6 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.08760000E-001

  _CC7
  	_CC7 {Real}
  	cc7 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.55654000E-001

  _CC8
  	_CC8 {Real}
  	cc8 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.45555000E-005

  _CC9
  	_CC9 {Real}
  	cc9 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.55941600E-001

  _CX0
  	_CX0 {Real}
  	cx0 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.89402000E-001

  _CX1
  	_CX1 {Real}
  	cx1 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.97849000E-001

  _CX2
  	_CX2 {Real}
  	cx2 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.11912000E+000

  _CX3
  	_CX3 {Real}
  	cx3 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.24555000E+000

  _CX4
  	_CX4 {Real}
  	cx4 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.35175000E+000

  _CX5
  	_CX5 {Real}
  	cx5 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.44740000E+000

  _CX6
  	_CX6 {Real}
  	cx6 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.54252000E+000

  _CX7
  	_CX7 {Real}
  	cx7 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.63761000E+000

  _CX8
  	_CX8 {Real}
  	cx8 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.73269000E+000

  _CX9
  	_CX9 {Real}
  	cx9 parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.82777000E+000

  _GAMMAC
  	_GAMMAC {Real}
  	gammac parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.49869874E+001

  _GAMMAX
  	_GAMMAX {Real}
  	gammax parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.73028573E-001