Section MGGA_X_RTPSS

• TPSS for surface adsorption

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / XC / XC_FUNCTIONAL / MGGA_X_RTPSS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _B
  • _C
  • _E
  • _KAPPA
  • _MU

• Keyword descriptions

  SECTION_PARAMETERS
  	&MGGA_X_RTPSS {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

  _B
  	_B {Real}
  	b
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E-001

  _C
  	_C {Real}
  	c
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.59096000E+000

  _E
  	_E {Real}
  	e
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.53700000E+000

  _KAPPA
  	_KAPPA {Real}
  	Asymptotic value of the enhancement function
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.04000000E-001

  _MU
  	_MU {Real}
  	Coefficient of the 2nd order expansion
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.19510000E-001