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)] | Zendy

Carlo Adamo | Zendy; Vincenzo Barone | Zendy; Andrea Bencini | Zendy; Ria Broer | Zendy; Michael Filatov | Zendy; N. M. Harrison | Zendy; Francesc Illas | Zendy; JeanPaul Malrieu | Zendy; Ibério de P. R. Moreira | Zendy

Open Access

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)]

Author(s) -

Carlo Adamo,

Vincenzo Barone,

Andrea Bencini,

Ria Broer,

Michael Filatov,

N. M. Harrison,

Francesc Illas,

JeanPaul Malrieu,

Ibério de P. R. Moreira

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2178791

Subject(s) - coupling constant , density functional theory , coupling (piping) , symmetry (geometry) , physics , energy (signal processing) , quantum mechanics , computational chemistry , chemistry , mathematics , materials science , geometry , metallurgy

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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