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Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants.

Keal, T.W.; Helgaker, T.; Salek, P.; Tozer, D.J.


T.W. Keal

T. Helgaker

P. Salek


The choice of exchange-correlation functional for the determination of indirect nuclear spin–spin coupling constants in density-functional theory is considered. In an assessment of one-bond 1JCH couplings, the PBE functional was recently shown [S.N. Maximoff, J.E. Peralta, V. Barone, G.E. Scuseria, J. Chem. Theory Comput. 1 (2005) 541] to perform well, significantly outperforming B3LYP. For couplings involving N, O, and F atoms in simple molecules, we demonstrate that the opposite is observed; PBE is considerably less accurate than B3LYP. By contrast, the B97-2 and B97-3 semi-empirical functionals provide good, consistent quality couplings for all these atom types in an extensive assessment.

Journal Article Type Article
Online Publication Date May 13, 2006
Publication Date 2006-07
Journal Chemical Physics Letters
Print ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 425
Issue 1-3
Pages 163-166
Public URL