{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T08:27:30Z","timestamp":1793348850443,"version":"4.5.0"},"reference-count":177,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Recently, Surjuse and Valeev [J. Chem. Theory Comput.\u00a022, 3443\u20133452 (2026)] suggested to use a simple superposition of atomic potentials to account for the two-electron picture-change error in one-electron exact two-component (SAP-X2C) theory. Herein, we generalize this ansatz to analytical derivative theory and apply SAP-X2C to molecular spectroscopy. The accuracy is assessed for NMR, EPR, Mo\u0308ssbauer, UV\/vis, as well as X-ray absorption spectroscopy. A thorough comparison with four-component results and the even simpler screened nuclear spin\u2013orbit (SNSO) approximation reveals that both SNSO-X2C and SAP-X2C perform excellently for spectroscopic properties, with SAP-X2C yielding slightly lower errors. Another major advantage is its well-defined thermodynamic limit and less empirical nature. Therefore, SAP-X2C may be expected to become the default choice to mitigate the two-electron picture-change error in density functional theory approaches for spectroscopy, thanks to its accuracy, simplicity, and efficiency. More complicated approaches to account for this error based on atomic mean-field ansa\u0308tze may still be relevant for high-level correlated methods and highly accurate thermochemistry.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01360","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T02:29:42Z","timestamp":1788316182000},"page":"9608-9625","source":"Crossref","is-referenced-by-count":1,"title":["Application of\nSAP-X2C to Spectroscopy and Comparison\nto Screened Nuclear Spin\u2013Orbit Approximations"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8344-113X","authenticated-orcid":true,"given":"Yannick J.","family":"Franzke","sequence":"first","affiliation":[{"name":"Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Kaiserstra\u00dfe 12 , ,","place":["Karlsruhe, Germany, 76131"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8234-260X","authenticated-orcid":true,"given":"Christof","family":"Holzer","sequence":"additional","affiliation":[{"name":"Institute of Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT) , Kaiserstra\u00dfe 12 , ,","place":["Karlsruhe, Germany, 76131"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"2026092209074355600_cit1","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1021\/cr200042e","article-title":"The Physics\nbehind Chemistry and the Periodic Table","volume":"112","author":"Pyykko\u0308","year":"2012","journal-title":"Chem.\nRev."},{"key":"2026092209074355600_cit2","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1146\/annurev-physchem-032511-143755","article-title":"Relativistic\nEffects in Chemistry: More Common Than You Thought","volume":"63","author":"Pyykko\u0308","year":"2012","journal-title":"Annu. 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