Section BECKE97

• Uses the Becke 97 exchange correlation functional

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / BECKE97

• This section cannot be repeated.

• This section cites the following references: [Becke1997] [Grimme2006]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • PARAMETRIZATION
  • SCALE_C
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	&BECKE97 {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.

  PARAMETRIZATION
  	PARAMETRIZATION {Keyword}
  	switches between the B97 and Grimme parametrization
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ORIG
  	List of valid keywords: B97GRIMME Without description, yet. B97_GRIMME Without description, yet. ORIG Without description, yet.

  SCALE_C
  	SCALE_C {Real}
  	scales the correlation part of the functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  SCALE_X
  	SCALE_X {Real}
  	scales the exchange part of the functional, if -1 the default for the given parametrization is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00