Section BECKE_ROUSSEL

• Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential

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

• This section cannot be repeated.

• This section cites the following references: [BECKE1989] [Proynov2008]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • CUTOFF_RADIUS
  • GAMMA
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	&BECKE_ROUSSEL {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.

  CUTOFF_RADIUS
  	CUTOFF_RADIUS {Real}
  	Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  GAMMA
  	GAMMA {Real}
  	Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_X
  	SCALE_X {Real}
  	scales the exchange part of the functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000