{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T22:06:43Z","timestamp":1792620403701,"version":"4.5.0"},"reference-count":63,"publisher":"AIP Publishing","issue":"10","license":[{"start":{"date-parts":[[2025,9,11]],"date-time":"2025-09-11T00:00:00Z","timestamp":1757548800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,9,14]]},"abstract":"<jats:p>We present an implementation of spin\u2013orbit 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.<\/jats:p>","DOI":"10.1063\/5.0278794","type":"journal-article","created":{"date-parts":[[2025,9,11]],"date-time":"2025-09-11T11:13:01Z","timestamp":1757589181000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["NMR chemical shielding for solid-state systems using spin\u2013orbit coupled ZORA GIPAW"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2815-5381","authenticated-orcid":false,"given":"T.","family":"Speelman","sequence":"first","affiliation":[{"name":"Radboud University, Institute for Molecules and Materials 1 , Heyendaalseweg 135, NL-6525 AJ Nijmegen,","place":["The Netherlands"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3541-2895","authenticated-orcid":false,"given":"M.-T.","family":"Huebsch","sequence":"additional","affiliation":[{"name":"VASP Software GmbH 2 , Berggasse 21\/14, A-1090 Vienna,","place":["Austria"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0038-6030","authenticated-orcid":false,"given":"R. 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