{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,8]],"date-time":"2026-02-08T13:47:36Z","timestamp":1770558456056,"version":"3.49.0"},"reference-count":69,"publisher":"AIP Publishing","issue":"24","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21973063"],"award-info":[{"award-number":["21973063"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,12,28]]},"abstract":"<jats:p>Pseudopotentials (PP) are extensively used in electronic structure calculations, particularly for molecules containing heavy elements. Parameters in PPs are mainly determined from ab\u00a0initio results, and errors of such PPs in density functional theory (DFT) calculations have been studied previously. However, PP errors on results with spin\u2013orbit coupling and those in time-dependent DFT (TDDFT) calculations have not been reported previously. In this work, we investigate the error of the small-core energy-consistent Stuttgart\/Koln pseudopotentials in DFT and TDDFT calculations with and without spin\u2013orbit coupling. Ground state bond lengths, harmonic frequencies, dissociation energies, and vertical excitation energies for a series of closed-shell diatomic heavy and superheavy p-block molecules are calculated using several popular exchange-correlation functionals. PP errors are estimated by comparing with results using the all-electron Dirac\u2013Coulomb (-Gaunt) Hamiltonian. Our results show that the difference between ground state properties and most excitation energies in scalar-relativistic calculations with the PP and those of all-electron calculations is quite small. This difference becomes somewhat larger when spin\u2013orbit coupling (SOC) is present, especially for properties that are affected by SOC to some extent. In addition, the errors of the PPs are insensitive to the employed exchange-correlation functionals in most cases. Our results indicate that reasonable DFT and TDDFT results can be obtained using the small-core energy-consistent Stuttgart\/Koln pseudopotentials for heavy and super-heavy p-block molecules.<\/jats:p>","DOI":"10.1063\/5.0173826","type":"journal-article","created":{"date-parts":[[2023,12,27]],"date-time":"2023-12-27T11:08:05Z","timestamp":1703675285000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3813-910X","authenticated-orcid":false,"given":"Yanzhao","family":"Lu","sequence":"first","affiliation":[{"name":"Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University 1 , Chengdu 610065, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8654-2489","authenticated-orcid":false,"given":"Zhifan","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Chemistry and Life Science, Chengdu Normal University 2 , Chengdu 611130, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7222-9734","authenticated-orcid":false,"given":"Fan","family":"Wang","sequence":"additional","affiliation":[{"name":"Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University 1 , Chengdu 610065, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2023,12,27]]},"reference":[{"key":"2023122711080023100_c1","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1063\/1.1749559","volume":"3","year":"1935","journal-title":"J. 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