Section GGA_X_MB88

• Modified Becke 88 for proton transfer

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / GGA_X_MB88

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _BETA
  • _GAMMA

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_MB88 {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

  _BETA
  	_BETA {Real}
  	beta/X_FACTOR_C is the coefficient of the gradient expansion
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E-003

  _GAMMA
  	_GAMMA {Real}
  	gamma should be 6 to get the right asymptotics of Ex
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E+000