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By combining high-fidelity potential energy curves with quantum wavepacket dynamics, our approach captures strong correlation and nuclear dynamics. Benchmarking on six diatomic systems yields sub-0.1 eV accuracy and quantitative agreement with high-resolution experiments. This work demonstrates a promising approach for interpreting vibrationally resolved core-level spectroscopy, established here for diatomic systems as an initial step, and lays a theoretical foundation for applications in more-complex ultrafast experiments at large-scale X-ray facilities.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01279","type":"journal-article","created":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T06:01:27Z","timestamp":1790402487000},"page":"9881-9887","source":"Crossref","is-referenced-by-count":0,"title":["A Near-FCI Framework\nfor Vibrationally Resolved X-ray\nAbsorption Spectra"],"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\/0000-0002-2117-2405","authenticated-orcid":true,"given":"Ning","family":"Zhang","sequence":"additional","affiliation":[{"name":"Shandong University , , , ,","place":["Qingdao, Shandong, China, 266237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minrui","family":"Wei","sequence":"additional","affiliation":[{"name":"Nanjing University of Science and Technology , , ,","place":["Nanjing, China, 210094"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lu","family":"Zhang","sequence":"additional","affiliation":[{"name":"Nanjing University of Science and Technology , , ,","place":["Nanjing, China, 210094"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6706-651X","authenticated-orcid":true,"given":"Weijie","family":"Hua","sequence":"additional","affiliation":[{"name":"Nanjing University of Science and Technology , , ,","place":["Nanjing, China, 210094"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,26]]},"reference":[{"key":"2026101310075407200_cit1","doi-asserted-by":"publisher","first-page":"1474","DOI":"10.1063\/1.1676248","article-title":"Direct Near-Hartree\u2013Fock Calculations\non the 1s Hole States of NO+","volume":"55","author":"Bagus","year":"1971","journal-title":"J.\nChem. 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