Section HYB_GGA_XC_MB3LYP_RC04

• B3LYP with RC04 LDA

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / HYB_GGA_XC_MB3LYP_RC04

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A0
  • _AC
  • _AX
  • _D

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_MB3LYP_RC04 {Logical}
  	Activates the functional.
  	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
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _A0
  	_A0 {Real}
  	Fraction of exact exchange
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-001

  _AC
  	_AC {Real}
  	Fraction of GGA correlation correction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.10000000E-001

  _AX
  	_AX {Real}
  	Fraction of GGA exchange correction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.20000000E-001

  _D
  	_D {Real}
  	Correction factor for RC04 part
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.70000000E-001