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Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 425, no 1-3, 163-166 p.Article in journal (Refereed) Published
Abstract [en]

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 (1)J(CH) 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, 0, 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.

Place, publisher, year, edition, pages
2006. Vol. 425, no 1-3, 163-166 p.
Keyword [en]
generalized gradient approximation, correlation-energy, density, performance, accurate
URN: urn:nbn:se:kth:diva-15809DOI: 10.1016/j.cplett.2006.05.032ISI: 000238727200034ScopusID: 2-s2.0-33744986670OAI: diva2:333851
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-13Bibliographically approved

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Salek, Pawel
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