SIC

References: VandeVondele2005b, PERDEW1981, dAvezac2005

parameters for the self interaction correction [Edit on GitHub]

Keywords

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]