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We illustrate the use of CVS-ADC gradients by determining relaxed core-excited state potential energy surfaces and optimized geometries for water, formic acid, and benzene. For water, our results show that in the dissociative lowest core-excited state, a linear configuration is preferred. For formic acid, we find that the O K-edge lowest core-excited state is non-planar, a fact that is not captured by the equivalent core approximation where the core-excited atom with its hole is replaced by the \u201cZ + 1\u201d neighboring atom in the periodic table. For benzene, the core-excited state gradients are presented along the Jahn\u2013Teller distorted geometry of the 1s \u2192 \u03c0* excited state. Our development may pave a new path to studying the dynamics of molecules in their core-excited states.<\/jats:p>","DOI":"10.1063\/5.0058221","type":"journal-article","created":{"date-parts":[[2021,7,29]],"date-time":"2021-07-29T09:14:02Z","timestamp":1627550042000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":9,"title":["Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework"],"prefix":"10.1063","volume":"155","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1671-8298","authenticated-orcid":false,"given":"Iulia Emilia","family":"Brumboiu","sequence":"first","affiliation":[{"name":"Department of Chemistry, Pohang University of Science and Technology (POSTECH) 1 , 37673 Pohang, Republic of Korea"},{"name":"Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology 2 , 10691 Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9463-3914","authenticated-orcid":false,"given":"Dirk R.","family":"Rehn","sequence":"additional","affiliation":[{"name":"Interdisciplinary Center for Scientific Computing, Heidelberg University 3 , 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5862-5113","authenticated-orcid":false,"given":"Andreas","family":"Dreuw","sequence":"additional","affiliation":[{"name":"Interdisciplinary Center for Scientific Computing, Heidelberg University 3 , 69120 Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2392-3962","authenticated-orcid":false,"given":"Young Min","family":"Rhee","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Korea Advanced Institute of Science and Technology 4 , 34141 Daejeon, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1191-4954","authenticated-orcid":false,"given":"Patrick","family":"Norman","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology 2 , 10691 Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2021,7,29]]},"reference":[{"key":"2023062617184656600_c1","doi-asserted-by":"publisher","first-page":"201104","DOI":"10.1063\/1.2744026","volume":"126","year":"2007","journal-title":"J. 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