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Updated: Jan 18, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW
T Speelman1, M-T Huebsch2, R W A Havenith3,4
1Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
Abstract:
We present an implementation of spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance chemical shielding tensors within linear response theory. Our implementation in the Vienna Ab initio Simulation Package is tailored to solid-state systems by employing periodic boundary conditions and the gauge-including projector augmented waves approach. Relativistic effects are included on the level of the zeroth-order regular approximation (ZORA). We discuss the challenges posed by the PAW partial wave basis in describing SOC regarding chemical shielding tensors. Our method is in good agreement with existing local-basis ZORA implementations for a series of Sn, Hg, and Pb molecules and cluster approximations for crystalline systems.
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