Section SIC

• parameters for the self interaction correction

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SIC

• This section cannot be repeated.

• This section cites the following references: [PERDEW1981] [VandeVondele2005b] [dAvezac2005]

• Subsections

  • none

• Keywords

  • ORBITAL_SET
  • SIC_METHOD
  • SIC_SCALING_A
  • SIC_SCALING_B

• Keyword descriptions

  ORBITAL_SET
  	ORBITAL_SET {Keyword}
  	Type of orbitals treated with the SIC
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UNPAIRED
  	List of valid keywords: ALL correction for all orbitals, requires a LSD or ROKS calculation UNPAIRED correction for the unpaired orbitals only, requires a restricted open shell calculation

  SIC_METHOD
  	SIC_METHOD {Keyword}
  	Method used to remove the self interaction
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: AD The average density correction EXPLICIT_ORBITALS (scaled) Perdew-Zunger correction explicitly on a set of orbitals. MAURI_SPZ Employ a (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital MAURI_US Employ a (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital NONE Do not apply a sic correction
  	This keyword cites the following references: [PERDEW1981] [VandeVondele2005b] [dAvezac2005]

  SIC_SCALING_A
  	SIC_SCALING_A {Real}
  	Scaling of the coulomb term in sic [experimental]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	This keyword cites the following reference: [VandeVondele2005b]

  SIC_SCALING_B
  	SIC_SCALING_B {Real}
  	Scaling of the xc term in sic [experimental]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	This keyword cites the following reference: [VandeVondele2005b]