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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)]
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/content/aip/journal/jcp/124/10/10.1063/1.2178791
2006-03-10
2014-07-31

Abstract

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.

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Scitation: 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)]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/10/10.1063/1.2178791
10.1063/1.2178791
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