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Such treatments can fail to correlate accurately with electronic spectra. Ab initio electronic structure theory using the spin\u2013orbit configuration interaction method is applied in a study of spectral transitions in PtCl42\u2212 including counter-ion environmental effects. In this method, electronic wave functions are eigenfunctions of the total angular momentum operator belonging to one of the symmetry types of the molecular double group. PtCl42\u2212 is investigated as a charged gas phase complex, a point-charge-neutralized complex, and a pseudopotential-neutralized complex. Results indicate that the use of a whole-atom relativistic effective core potential for the potassium cation provides a more accurate representation of the environment than a point charge and accurately represents electronic states without increasing the complexity of the calculation and, therefore, its computational demand.<\/jats:p>","DOI":"10.1063\/5.0113097","type":"journal-article","created":{"date-parts":[[2022,12,16]],"date-time":"2022-12-16T16:06:25Z","timestamp":1671206785000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Environmental considerations in <i>ab initio<\/i> calculations of electronic states of PtCl4\u22122 complexes"],"prefix":"10.1063","volume":"158","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3967-7740","authenticated-orcid":false,"given":"Amanda","family":"Trevi\u00f1o","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Texas at San Antonio , San Antonio, Texas 78249, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2428-9040","authenticated-orcid":false,"given":"Walter C.","family":"Ermler","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Texas at San Antonio , San Antonio, Texas 78249, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2023,1,11]]},"reference":[{"issue":"4","key":"2024011101045516400_c1","doi-asserted-by":"publisher","first-page":"998","DOI":"10.1021\/ct2000205","article-title":"Parallel implementation of the four-component relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions","volume":"7","year":"2011","journal-title":"J. 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