Section HYB_GGA_XC_X3LYP

• X3LYP  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ENERGY_CORRECTION / XC / XC_FUNCTIONAL / HYB_GGA_XC_X3LYP

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A0
  • _AC
  • _AX
  • _AX1
  • _AX2

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_X3LYP {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

  _A0
  	_A0 {Real}
  	fraction of HF exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.18000000E-001

  _AC
  	_AC {Real}
  	fraction of VWN correction  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.71000000E-001

  _AX
  	_AX {Real}
  	fraction of XLYP gradient correction  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.09000000E-001

  _AX1
  	_AX1 {Real}
  	weight of B88 enhancement in XLYP exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.65000000E-001

  _AX2
  	_AX2 {Real}
  	weight of PW91 enhancement in XLYP exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.35000000E-001