Section HYB_GGA_XC_B97_1P

• version of B97 by Cohen and Handy  [Edit on GitHub]

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / HYB_GGA_XC_B97_1P

• 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
  • _CXX

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_GGA_XC_B97_1P {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: 9.25300000E-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: 2.02700000E+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: -7.34310000E+000

  _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: 2.22800000E-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: 1.36780000E+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: -1.50680000E+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: 8.77300000E-001

  _CX1
  	_CX1 {Real}
  	u^1 coefficient for exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.14900000E-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: 1.52040000E+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

  _CXX
  	_CXX {Real}
  	coefficient for exact exchange  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E-001