Section GGA_XC_B97_GGA1

• Becke 97 GGA-1  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / GGA_XC_B97_GGA1

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _COS0
  • _COS1
  • _COS2
  • _COS3
  • _COS4
  • _CSS0
  • _CSS1
  • _CSS2
  • _CSS3
  • _CSS4
  • _CX0
  • _CX1
  • _CX2
  • _CX3
  • _CX4

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_XC_B97_GGA1 {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

  _COS0
  	_COS0 {Real}
  	u^0 coefficient for opposite-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.96100000E-001

  _COS1
  	_COS1 {Real}
  	u^1 coefficient for opposite-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.70600000E+000

  _COS2
  	_COS2 {Real}
  	u^2 coefficient for opposite-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.49820000E+001

  _COS3
  	_COS3 {Real}
  	u^3 coefficient for opposite-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _COS4
  	_COS4 {Real}
  	u^4 coefficient for opposite-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _CSS0
  	_CSS0 {Real}
  	u^0 coefficient for same-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.88300000E-001

  _CSS1
  	_CSS1 {Real}
  	u^1 coefficient for same-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.11700000E+000

  _CSS2
  	_CSS2 {Real}
  	u^2 coefficient for same-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.32350000E+000

  _CSS3
  	_CSS3 {Real}
  	u^3 coefficient for same-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _CSS4
  	_CSS4 {Real}
  	u^4 coefficient for same-spin correlation  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _CX0
  	_CX0 {Real}
  	u^0 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10680000E+000

  _CX1
  	_CX1 {Real}
  	u^1 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -8.76500000E-001

  _CX2
  	_CX2 {Real}
  	u^2 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.26390000E+000

  _CX3
  	_CX3 {Real}
  	u^3 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _CX4
  	_CX4 {Real}
  	u^4 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000