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In this study, we benchmark two cost-effective electronic-structure approaches for an accurate description of XAS spectra: mixed-reference spin-flip time-dependent density-functional theory (MRSF-TDDFT) and single- and (extended) multistate restricted active-space perturbation theory (SS\/(X)MS-RASPT2). We apply these methods to the near-edge X-ray absorption fine structure (NEXAFS) of small and medium-sized organic molecules from the XABOOM test set [J. Chem. Theory Comput. 17, 1618\u20131637 (2021)]. We show that MRSF-TDDFT and SS\/(X)MSRASPT2 yield average errors below 0.5 eV for the lowest bright transitions compared with available gas-phase experimental K-edge spectra and reproduce both excitation energies and relative intensities across the full preionization region with excellent agreement. Furthermore, we introduce the Stochastic Generalized Active Space (S-GAS) method as a high-level tool to simulate XAS spectra and apply it to a subset of the XABOOM data set. In addition to providing accurate spectra, the S-GAS method serves as a benchmark for assessing the performance of the more approximate electronic-structure approaches. Taken together, these methods offer a robust framework for simulating XAS spectra, allowing us to systematically analyze the influence of orbital relaxation, core-valence separation, basis-set size, configuration space restrictions, relativistic effects, and vibrational zero-point energy. These findings provide practical guidelines for achieving high accuracy at reduced computational cost and for enabling more reliable interpretation of experimental NEXAFS features.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c00965","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T01:01:24Z","timestamp":1789088484000},"page":"9572-9591","source":"Crossref","is-referenced-by-count":0,"title":["Benchmarking Core-Level\nX-ray Absorption with\nMRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set"],"prefix":"10.1021","volume":"22","author":[{"given":"Marc","family":"Ali\u0301as-Rodri\u0301guez","sequence":"first","affiliation":[{"name":"Universitat Rovira i Virgili , , ,","place":["Tarragona, Spain, 43007"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesco","family":"Montorsi","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Bologna , , Viale Del Risorgimento 4 , ,","place":["Bologna, Italy, I-40136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5066-6674","authenticated-orcid":true,"given":"Woojin","family":"Park","sequence":"additional","affiliation":[{"name":"Kyungpook National University , , ,","place":["Daegu, South Korea, 41566"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5503-1195","authenticated-orcid":true,"given":"Oskar","family":"Weser","sequence":"additional","affiliation":[{"name":"European Centre for Medium Range Weather Forecast , Robert-Schuman-Platz 3 , ,","place":["Bonn, Germany, 53175"]},{"name":"Max Planck Institute for Solid State Research , , Heisenbergstra\u00dfe 1 , ,","place":["Stuttgart, Germany, 70569"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4799-2986","authenticated-orcid":true,"given":"Luca","family":"Bonfirraro","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Solid State Research , , Heisenbergstra\u00dfe 1 , ,","place":["Stuttgart, Germany, 70569"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3071-5341","authenticated-orcid":true,"given":"Artur","family":"Nenov","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Bologna , , Viale Del Risorgimento 4 , ,","place":["Bologna, Italy, I-40136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0796-289X","authenticated-orcid":true,"given":"Marco","family":"Garavelli","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Bologna , , Viale Del Risorgimento 4 , ,","place":["Bologna, Italy, I-40136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3666-3880","authenticated-orcid":true,"given":"Giovanni","family":"Li Manni","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Solid State Research , , Heisenbergstra\u00dfe 1 , ,","place":["Stuttgart, Germany, 70569"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8757-1396","authenticated-orcid":true,"given":"Cheol Ho","family":"Choi","sequence":"additional","affiliation":[{"name":"Kyungpook National University , , ,","place":["Daegu, South Korea, 41566"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4150-6676","authenticated-orcid":true,"given":"Francesco","family":"Segatta","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Bologna , , Viale Del Risorgimento 4 , ,","place":["Bologna, Italy, I-40136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2131-7328","authenticated-orcid":true,"given":"Miquel","family":"Huix-Rotllant","sequence":"additional","affiliation":[{"name":"Aix Marseille Univ, CNRS, ICR , ,","place":["Marseille, France, 13013"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,10]]},"reference":[{"key":"2026092209071444500_cit1","doi-asserted-by":"publisher","first-page":"303","DOI":"10.1016\/j.elspec.2015.06.015","article-title":"Double core hole spectroscopy with\nsynchrotron radiation","volume":"204","author":"Penent","year":"2015","journal-title":"J. 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