NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

Autor(en)

G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman

Abstrakt

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Radboud University, Agency for Science, Technology and Research A*STAR, Technische Universität Wien, University of Groningen, Ghent University

Journal

Journal of Chemical Physics

Band

146

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4975122

Publikationsdatum

02-2017

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/ad2c8393-56a5-457c-a6e4-80c8abaa8abd