SIC

References: VandeVondele2005b, Perdew1981, dAvezac2005

parameters for the self interaction correction [Edit on GitHub]

Keywords

ORBITAL_SET

Type: enum
Default: UNPAIRED
Usage: ORBITAL_SET ALL

Description: Type of orbitals treated with the SIC

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

SIC_METHOD

Type: enum
Default: NONE
Usage: SIC_METHOD MAURI_US

Description: Method used to remove the self interaction

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

SIC_SCALING_A

Type: real
Default: 1.00000000E+000
Usage: SIC_SCALING_A 0.5

Description: Scaling of the coulomb term in sic [experimental]

References: VandeVondele2005b

SIC_SCALING_B

Type: real
Default: 1.00000000E+000
Usage: SIC_SCALING_B 0.5

Description: Scaling of the xc term in sic [experimental]

References: VandeVondele2005b