Section MGGA_C_M06

• Minnesota M06 correlation functional

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / MGGA_C_M06

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ALPHA_AB
  • _ALPHA_SS
  • _CAB0
  • _CAB1
  • _CAB2
  • _CAB3
  • _CAB4
  • _CSS0
  • _CSS1
  • _CSS2
  • _CSS3
  • _CSS4
  • _DAB0
  • _DAB1
  • _DAB2
  • _DAB3
  • _DAB4
  • _DAB5
  • _DSS0
  • _DSS1
  • _DSS2
  • _DSS3
  • _DSS4
  • _DSS5
  • _FERMI_D_CNST
  • _GAMMA_AB
  • _GAMMA_SS

• Keyword descriptions

  SECTION_PARAMETERS
  	&MGGA_C_M06 {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

  _ALPHA_AB
  	_ALPHA_AB {Real}
  	alpha_ab
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.04966000E-003

  _ALPHA_SS
  	_ALPHA_SS {Real}
  	alpha_ss
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.15088000E-003

  _CAB0
  	_CAB0 {Real}
  	cab0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.74153900E+000

  _CAB1
  	_CAB1 {Real}
  	cab1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.18709800E+002

  _CAB2
  	_CAB2 {Real}
  	cab2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -4.53125200E+002

  _CAB3
  	_CAB3 {Real}
  	cab3
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.93647900E+002

  _CAB4
  	_CAB4 {Real}
  	cab4
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -6.28747000E+001

  _CSS0
  	_CSS0 {Real}
  	css0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.09405500E-001

  _CSS1
  	_CSS1 {Real}
  	css1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.49108500E+000

  _CSS2
  	_CSS2 {Real}
  	css2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.72392200E+001

  _CSS3
  	_CSS3 {Real}
  	css3
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -3.85901800E+001

  _CSS4
  	_CSS4 {Real}
  	css4
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.84504400E+001

  _DAB0
  	_DAB0 {Real}
  	dab0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.74153900E+000

  _DAB1
  	_DAB1 {Real}
  	dab1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -6.72011300E-001

  _DAB2
  	_DAB2 {Real}
  	dab2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -7.93268800E-002

  _DAB3
  	_DAB3 {Real}
  	dab3
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.91868100E-003

  _DAB4
  	_DAB4 {Real}
  	dab4
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.03290200E-003

  _DAB5
  	_DAB5 {Real}
  	dab5
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _DSS0
  	_DSS0 {Real}
  	dss0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.90594500E-001

  _DSS1
  	_DSS1 {Real}
  	dss1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.43734800E-001

  _DSS2
  	_DSS2 {Real}
  	dss2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.35782400E-001

  _DSS3
  	_DSS3 {Real}
  	dss3
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.87101500E-003

  _DSS4
  	_DSS4 {Real}
  	dss4
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -3.78896300E-003

  _DSS5
  	_DSS5 {Real}
  	dss5
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  _FERMI_D_CNST
  	_FERMI_D_CNST {Real}
  	Constant for the correction term similar to 10.1063/1.2800011
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-010

  _GAMMA_AB
  	_GAMMA_AB {Real}
  	gamma_ab
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.10000000E-003

  _GAMMA_SS
  	_GAMMA_SS {Real}
  	gamma_ss
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-002