# SIC

References: VandeVondele2005b, Perdew1981, dAvezac2005

parameters for the self interaction correction [Edit on GitHub]

## Keywords

- ORBITAL_SET

- SIC_METHOD

- SIC_SCALING_A

- SIC_SCALING_B

## Keyword descriptions

ORBITAL_SET: enum = UNPAIRED

  Usage: ORBITAL_SET ALL

  Valid values:

  - `UNPAIRED` correction for the unpaired orbitals only, requires a restricted open shell calculation

  - `ALL` correction for all orbitals, requires a LSD or ROKS calculation

  Type of orbitals treated with the SIC [Edit on GitHub]

SIC_METHOD: enum = NONE

  Usage: SIC_METHOD MAURI_US

  Valid values:

  - `NONE` Do not apply a sic correction

  - `MAURI_US` Employ a (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital

  - `MAURI_SPZ` Employ a (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital

  - `AD` The average density correction

  - `EXPLICIT_ORBITALS` (scaled) Perdew-Zunger correction explicitly on a set of orbitals.

  References: VandeVondele2005b, Perdew1981, dAvezac2005

  Method used to remove the self interaction [Edit on GitHub]

SIC_SCALING_A: real = 1.00000000E+000

  Usage: SIC_SCALING_A 0.5

  References: VandeVondele2005b

  Scaling of the coulomb term in sic [experimental] [Edit on GitHub]

SIC_SCALING_B: real = 1.00000000E+000

  Usage: SIC_SCALING_B 0.5

  References: VandeVondele2005b

  Scaling of the xc term in sic [experimental] [Edit on GitHub]