Section GGA_C_LYP

• Lee, Yang & Parr

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A
  • _B
  • _C
  • _D

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_C_LYP {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

  _A
  	_A {Real}
  	Parameter a of LYP
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.91800000E-002

  _B
  	_B {Real}
  	Parameter b of LYP
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.32000000E-001

  _C
  	_C {Real}
  	Parameter c of LYP
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.53300000E-001

  _D
  	_D {Real}
  	Parameter d of LYP
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.49000000E-001