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By variationally optimizing spinor orbitals and consistently incorporating spin\u2013orbit coupling (SOC) at the orbital level, the 2C-CASSCF method enables the simultaneous treatment of relativistic effects and static correlation. The Super-CIPT approach demonstrates robust convergence behavior and is applicable to systems with strong SOC. The inclusion of the Gaunt or Breit term via the atomic mean field approximation yields the most accurate results, with errors below 2% for halogen atoms. We systematically assess the performance of 2C-CASSCF on the spin\u2013orbit splittings (SOSs) of selected p-block elements and the ligand-field splittings of complexes. For the SOSs of p-block elements, 2C-CASSCF outperforms conventional one-component (1C) CASSCF. This work establishes 2C-CASSCF with Super-CIPT as a reliable and efficient approach for multireference relativistic quantum chemistry.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c00400","type":"journal-article","created":{"date-parts":[[2026,7,13]],"date-time":"2026-07-13T05:24:29Z","timestamp":1783920269000},"page":"7154-7163","source":"Crossref","is-referenced-by-count":1,"title":["A Perturbative\nSuper-CI Approach for Orbital Optimization\nin Two-Component Relativistic CASSCF"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2177-8463","authenticated-orcid":true,"given":"Yang","family":"Guo","sequence":"first","affiliation":[{"name":"Shandong University , , , ,","place":["Qingdao, Shandong, China, 266237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6686-582X","authenticated-orcid":true,"given":"Achintya Kumar","family":"Dutta","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Bombay , , Powai , ,","place":["Mumbai, India, 400076"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,13]]},"reference":[{"key":"2026072808091983500_cit1","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780195140866.001.0001","volume-title":"Introduction to Relativistic Quantum Chemistry","author":"Dyall","year":"2007"},{"key":"2026072808091983500_cit2","doi-asserted-by":"publisher","first-page":"6704","DOI":"10.1063\/1.465813","article-title":"The electronic\nstructure of the PtH molecule: Fully relativistic configuration interaction\ncalculations of the ground and excited states","volume":"99","author":"Visscher","year":"1993","journal-title":"J. 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Large-scale configuration interaction and multiconfiguration\nself-consistent-field four-component methods with application to UO2","volume":"124","author":"Fleig","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026072808091983500_cit6","doi-asserted-by":"publisher","DOI":"10.1063\/1.2943670","article-title":"A direct relativistic four-component\nmulticonfiguration self-consistent-field method for molecules","volume":"129","author":"Thyssen","year":"2008","journal-title":"J. Chem. 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