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The complete exchange-correlation kernel is applied, including the direct contribution of the field-dependent basis functions and the reorthonormalization contribution from the perturbed overlap matrix. Additionally, the finite nucleus model is available for the electron-nucleus potential and the vector potential throughout. Efficiency is ensured by the diagonal local approximation to the unitary decoupling transformation in X2C as well as the (multipole-accelerated) resolution of the identity approximation for the Coulomb term (MARI-J, RI-J) and the seminumerical exchange approximation. Errors introduced by these approximations are assessed and found to be clearly negligible. The applicability of our implementation to large-scale calculations is demonstrated for a tin pincer-type system as well as low-valent tin and lead complexes. Here, the calculation of the Sn nuclear magnetic resonance shifts for the pincer-type ligand with about 2400 basis functions requires less than 1\u00a0h for hybrid density functionals. Further, the impact of spin\u2013orbit coupling on the nucleus-independent chemical shifts and the corresponding ring currents of all-metal aromatic systems is studied.<\/jats:p>","DOI":"10.1063\/5.0171509","type":"journal-article","created":{"date-parts":[[2023,11,8]],"date-time":"2023-11-08T07:33:07Z","timestamp":1699428787000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":28,"title":["Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin\u2013orbit coupling"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8344-113X","authenticated-orcid":false,"given":"Yannick J.","family":"Franzke","sequence":"first","affiliation":[{"name":"Fachbereich Chemie, Philipps\u2013Universit\u00e4t Marburg 1 , Hans-Meerwein-Stra\u00dfe 4, 35032 Marburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8234-260X","authenticated-orcid":false,"given":"Christof","family":"Holzer","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT) 2 , Wolfgang-Gaede-Stra\u00dfe 1, 76131 Karlsruhe, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,11,8]]},"reference":[{"key":"2023110812323926100_c1","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1021\/cr960017t","volume":"99","year":"1999","journal-title":"Chem. 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