Section HYB_GGA_XC_O3LYP

• O3LYP

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / HYB_GGA_XC_O3LYP

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A
  • _B
  • _C
  • _CLYP

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_O3LYP {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

  _A
  	_A {Real}
  	fraction of HF exchange
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.16100000E-001

  _B
  	_B {Real}
  	fraction of LDA exchage
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.26200000E-001

  _C
  	_C {Real}
  	fraction of OPTX gradient correction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.13300000E-001

  _CLYP
  	_CLYP {Real}
  	fraction of LYP correlation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.10000000E-001