Section HYB_GGA_XC_B3LYP_MCM1

• B3LYP-MCM1  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ENERGY_CORRECTION / XC / XC_FUNCTIONAL / HYB_GGA_XC_B3LYP_MCM1

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _P1
  • _P2
  • _P3
  • _P4
  • _P5
  • _P6

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_B3LYP_MCM1 {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

  _P1
  	_P1 {Real}
  	Scale factor for pure exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _P2
  	_P2 {Real}
  	Fraction of exact exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.98600000E-001

  _P3
  	_P3 {Real}
  	Fraction of non-local exchange correction  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.70900000E-001

  _P4
  	_P4 {Real}
  	Fraction of local exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.02900000E-001

  _P5
  	_P5 {Real}
  	Fraction of non-local correlation correction  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.13830000E+000

  _P6
  	_P6 {Real}
  	Fraction of local correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.60400000E-001