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Fermi-L\"owdin (FLO) self-interaction-correction (SIC) (FLOSIC) method usessymmetric orthogonalized Fermi orbitals as localized orbitals in one-electronSIC schemes resulting in a formal reduction in the scaling of SIC methods (e.g.Perdew-Zunger SIC (PZSIC) method) but requires a set of Fermi orbitaldescriptors used to define the FLOs which can be computationally taxing. Here,we propose to simplify the SIC calculations using a selective orbital scalingself-interaction correction (SOSIC) by removing SIE from a select set oforbitals that are of interest. We illustrate the approach by choosing a valenceset of orbitals as active orbitals in the SOSIC approach. The results obtainedusing the vSOSIC scheme are compared with those obtained with PZSIC whichcorrects for SIE of all orbitals. The comparison is made for atomizationenergies, barrier heights, ionization energies (absolute highest occupiedorbital [HOO] eigenvalues), exchange coupling constant and spin densities ofCu-containing complexes, and vertical detachment energies (VDE) of watercluster anions. The agreement between the two methods is within a few percentfor the majority of the properties. The MAE in the VDE (absolute HOOeigenvalue) of water cluster anions with vSOSIC-PBE with respect to benchmarkCCSD(T) results is only 15 meV making vSOSIC-PBE an excellent alternative tothe CCSD(T) to obtain the VDE of water cluster anions. The vSOSIC calculationon [Cu$_2$Cl$_6$]$^{2-}$ complex demonstrates that, in addition to the costsavings from using fewer orbitals to account for SIC, the FOD optimization invSOSIC is also substantially smoother and faster.

Complexity reduction in self-interaction-free density functional calculations using the Fermi-L\"owdin self-interaction correction method