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Impact of the current density on paramagnetic NMR properties

Franzke, Yannick J. ; Holzer, Christof 1
1 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)


Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals generally depend on the kinetic energy density τ. For magnetic properties, this necessitates generalizations to ensure gauge invariance. In most implementations, τ is generalized by incorporating the external magnetic field. However, this introduces artifacts in the response of the density matrix and does not satisfy the iso-orbital constraint. Here, we extend previous approaches based on the current density to paramagnetic nuclear magnetic resonance (NMR) shieldings and electron paramagnetic resonance (EPR) g-tensors. The impact is assessed for main-group compounds and transition-metal complexes considering 25 density functional approximations. It is shown that the current density leads to substantial improvements—especially for the popular Minnesota and strongly constrained and appropriately normed (SCAN) functional families. Thus, we strongly recommend to use the current density generalized τ in paramagnetic NMR and EPR calculations with meta-GGAs.

Verlagsausgabe §
DOI: 10.5445/IR/1000150333
Veröffentlicht am 22.07.2023
DOI: 10.1063/5.0103898
Zitationen: 12
Web of Science
Zitationen: 9
Zitationen: 14
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 21.07.2022
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690
KITopen-ID: 1000150333
Erschienen in The Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 157
Heft 3
Seiten Art.Nr. 031102
Nachgewiesen in Dimensions
Web of Science
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