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Exchange coupling constants using density functional theory: Long‐range corrected functionals
Author(s) -
Ruiz Eliseo
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21788
Subject(s) - density functional theory , coupling constant , range (aeronautics) , coupling (piping) , statistical physics , mathematics , hybrid functional , correlation , physics , quantum mechanics , materials science , metallurgy , composite material , geometry
The presence of the self‐interaction error in common exchange correlation functionals is one of the main drawbacks of calculations using methods based on Density Functional Theory. The recently developed asymptotically corrected functionals are an alternative way to solve the erroneous asymptotic behavior that may be at the origin of this error. Some of these functionals have been tested in the calculation of the exchange coupling constants of a number of transition metal dinuclear complexes. Correction of the self‐interaction error is especially important for calculations of this kind. This error leads to the inclusion of some static correlation terms that overestimate the J values. This study shows that some of the long‐range corrected functionals tested give promising results. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011