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(Semi)-local density functional approximations (DFAs) suffer fromself-interaction error (SIE). When the first ionization energy (IE) is computedas the negative of the highest-occupied orbital (HO) eigenvalue, DFAsnotoriously underestimate them compared to quasi-particle calculations. Theinaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IEbased on Perdew-Zunger self-interaction corrections on 14 small tomoderate-sized organic molecules relevant in organic electronics and polymerdonor materials. Though self-interaction corrected DFAs were found tosignificantly improve the IE relative to the uncorrected DFAs, theyoverestimate. However, when the self-interaction correction is interiorlyscaled using a function of the iso-orbital indicator z{\sigma}, only theregions where SIE is significant get a correction. We discuss these approachesand show how these methods significantly improve the description of the HOeigenvalue for the organic molecules.

The Fermi-L\"owdin self-interaction correction for ionization energies of organic molecules