Section HYB_MGGA_X_M05

• Minnesota M05 hybrid exchange functional

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / HYB_MGGA_X_M05

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A0
  • _A1
  • _A10
  • _A11
  • _A2
  • _A3
  • _A4
  • _A5
  • _A6
  • _A7
  • _A8
  • _A9
  • _CSI_HF
  • _CX

• Keyword descriptions

  SECTION_PARAMETERS
  	&HYB_MGGA_X_M05 {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}
  	a0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _A1
  	_A1 {Real}
  	a1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.15100000E-002

  _A10
  	_A10 {Real}
  	a10 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.64802000E+000

  _A11
  	_A11 {Real}
  	a11 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.40224800E+001

  _A2
  	_A2 {Real}
  	a2 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -4.39560000E-001

  _A3
  	_A3 {Real}
  	a3 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -3.22422000E+000

  _A4
  	_A4 {Real}
  	a4 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.01819000E+000

  _A5
  	_A5 {Real}
  	a5 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.79431000E+000

  _A6
  	_A6 {Real}
  	a6 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.95000000E-003

  _A7
  	_A7 {Real}
  	a7 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.82029000E+000

  _A8
  	_A8 {Real}
  	a8 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -4.82351000E+000

  _A9
  	_A9 {Real}
  	a9 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -4.81757400E+001

  _CSI_HF
  	_CSI_HF {Real}
  	overall scaling for DFT part
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.20000000E-001

  _CX
  	_CX {Real}
  	fraction of exact exchange
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.80000000E-001