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The use of density functional theory to obtain energy differences related to magnetic coupling constants is debated with special emphasis to the claims by Ruiz et al. [J. Chem. Phys.123, 164110 (2005)] that good agreement with experiment using the B3LYP potential is obtained by ignoring spin symmetry in case self-interaction error cannot be removed.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. <b>123</b>, 164110 (2005)]

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]