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However, the performance of PPs including spin\u2010orbit coupling (SOC) for superheavy element compounds where SOC is very strong was rarely investigated. In this work, we report the performance of the small\u2010core energy\u2010consistent PPs developed by Stuttgart groups on the ground state bond lengths, force constants, dissociation energies in DFT calculations and on vertical excitation energies in TDDFT calculations for a series of closed\u2010shell superheavy element halides, compared with results obtained using all\u2010electron Dirac\u2010Coulomb(\u2010Gaunt) Hamiltonian. In most cases, results with the PPs are in good agreement with all\u2010electron results in scalar relativistic and SOC calculations. PP deviations are insensitive to the employed exchange\u2010correlation functionals in most cases. Effects of the basis set on these properties in PP calculations are very small. Our results indicate that reasonable DFT and TDDFT results can be given by such PPs for these superheavy elements halides.<\/jats:p>","DOI":"10.1002\/jcc.70320","type":"journal-article","created":{"date-parts":[[2026,2,7]],"date-time":"2026-02-07T11:15:42Z","timestamp":1770462942000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Performance of Relativistic Effective Core Potentials for Closed\u2010Shell Superheavy Element Halides in\n                    <scp>DFT<\/scp>\n                    and\n                    <scp>TDDFT<\/scp>\n                    Calculations"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7421-4704","authenticated-orcid":false,"given":"Tingting","family":"Yang","sequence":"first","affiliation":[{"name":"College of Physics and Optoelectronics Technology, Baoji Key Laboratory of Micro\u2010Nano Optoelectronics and Terahertz Technology Baoji University of Arts and Sciences  Baoji People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-0463-5320","authenticated-orcid":false,"given":"Xuan","family":"Li","sequence":"additional","affiliation":[{"name":"College of Physics and Optoelectronics Technology, Baoji Key Laboratory of Micro\u2010Nano Optoelectronics and Terahertz Technology Baoji University of Arts and Sciences  Baoji People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4985-8601","authenticated-orcid":false,"given":"Minggang","family":"Guo","sequence":"additional","affiliation":[{"name":"College of Physics and Optoelectronics Technology, Baoji Key Laboratory of Micro\u2010Nano Optoelectronics and Terahertz Technology Baoji University of Arts and Sciences  Baoji People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,2,7]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749559"},{"key":"e_1_2_9_3_1","first-page":"473","article-title":"About the Metallic Bond","volume":"94","author":"Gomb\u00e1s P.","year":"1935","journal-title":"Zeitschrift f\u00fcr Physik"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.432900"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201100387"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr2001383"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.91.011001"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr00085a006"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3702628"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwv081"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-40766-6"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.452288"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp902693b"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438197"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(74)90201-2"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1139\/v92-085"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.473992"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.468727"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.471950"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)01457-8"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1313556"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"e_1_2_9_23_1","volume-title":"Density\u2010Functional Theory of Atoms and Molecules","author":"Parr R. 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