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We examine the role of self-interaction errors (SIE) removal on theevaluation of magnetic exchange coupling constants. In particular we analyzethe effect of scaling down the self-interaction-correction (SIC) for three {\emnon-empirical} density functional approximations (DFAs) namely, the local spindensity approximation, the Perdew-Burke-Ernzerhof generalized gradientapproximation, and recent SCAN family of meta-GGA functionals. To this end, weemploy three one-electron SIC methods: Perdew-Zunger [Perdew, J. P.; Zunger, A.\textit{Phys. Rev. B}, {\bf 1981}, \textit{23}, 5048] SIC, the orbitalwisescaled SIC method [Vydrov, O. A. \textit{et al.}, \textit{J. Chem. Phys.} {\bf2006,} \textit{124}, 094108], and the recent {local} scaling method [Zope, R.R. \textit{et al.}, \textit{J. Chem. Phys.} {\bf 2019}, \textit{151}, 214108].We compute the magnetic exchange coupling constants using the spin projectionand non projection approaches for sets of molecules composed of dinuclear andpolynuclear H--He models, organic radical molecules, and chlorocuprate, andcompare these results against accurate theories and experiment. Our resultsshow that for the systems that mainly consist of single electron regions, PZSICperforms well but for more complex organic systems and the chlorcuprates, anovercorrecting tendency of PZSIC combined with the DFAs utilized in this workis more pronounced, and in such cases LSIC with kinetic energy density ratioperforms better than PZSIC. Analysis of the results in terms of SIC correctionsto the density and to the total energy shows that both density and energycorrection are required to obtain an improved prediction of magnetic exchangecouplings.

the journal of physical chemistry. a/the journal of physical chemistry. a.

Study of Self-Interaction Errors in Density Functional Calculations of  Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction  Methods