{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,20]],"date-time":"2026-10-20T15:51:23Z","timestamp":1792511483497,"version":"4.5.0"},"reference-count":71,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2027,10,20]],"date-time":"2027-10-20T00:00:00Z","timestamp":1823990400000},"content-version":"am","delay-in-days":657,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100002661","name":"Fonds De La Recherche Scientifique \u2013 FNRS","doi-asserted-by":"publisher","award":["2.5020.11"],"award-info":[{"award-number":["2.5020.11"]}],"id":[{"id":"10.13039\/501100002661","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018985","name":"Waalse Gewest","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100018985","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Using a minimal basis set resolution of the identity approximation,\n                    <jats:italic>\u03b7<\/jats:italic>\n                    XsTD-DFT accelerates excited-state calculations up to 147\u00d7\n                    <jats:italic>versus<\/jats:italic>\n                    TDA with minimal accuracy loss, enabling fast simulations of ultra-large systems like proteins.\n                  <\/jats:p>","DOI":"10.1039\/d6cp02294d","type":"journal-article","created":{"date-parts":[[2026,10,20]],"date-time":"2026-10-20T15:33:33Z","timestamp":1792510413000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Drastically reducing the cost of the XsTD-DFT family of methods using a minimal auxiliary basis set (\n                    <i>\u03b7<\/i>\n                    XsTD-DFT) to efficiently treat ultra large systems"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-8567-0043","authenticated-orcid":false,"given":"Axel","family":"Liger","sequence":"first","affiliation":[{"name":"Theoretical Chemistry Group, Molecular Chemistry Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Universit\u00e9 Catholique de Louvain, Louvain-la-Neuve, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-6892-957X","authenticated-orcid":false,"given":"Arya","family":"Satisha","sequence":"additional","affiliation":[{"name":"Theoretical Chemistry Group, Molecular Chemistry Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Universit\u00e9 Catholique de Louvain, Louvain-la-Neuve, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3723-3257","authenticated-orcid":false,"given":"Pierre","family":"Beaujean","sequence":"additional","affiliation":[{"name":"Laboratory of Theoretical Chemistry, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, Universit\u00e9 de Namur, Namur, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9564-7303","authenticated-orcid":false,"given":"Marc","family":"de Wergifosse","sequence":"additional","affiliation":[{"name":"Theoretical Chemistry Group, Molecular Chemistry Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Universit\u00e9 Catholique de Louvain, Louvain-la-Neuve, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP02294D\/cit1\/1","doi-asserted-by":"crossref","first-page":"5664","DOI":"10.1039\/C9CS00464E","volume":"49","author":"Giovannini","year":"2020","journal-title":"Chem. Soc. Rev."},{"key":"D6CP02294D\/cit2\/1","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02294D\/cit3\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1021\/ct300321a","volume":"9","author":"Titov","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02294D\/cit4\/1","doi-asserted-by":"crossref","first-page":"14433","DOI":"10.1039\/D0CP02119A","volume":"22","author":"Bondanza","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02294D\/cit5\/1","doi-asserted-by":"crossref","first-page":"3644","DOI":"10.1039\/C8CP04445G","volume":"21","author":"Egidi","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02294D\/cit6\/1","doi-asserted-by":"crossref","first-page":"5644","DOI":"10.1039\/D2CC07079K","volume":"59","author":"Giovannini","year":"2023","journal-title":"Chem. Commun."},{"key":"D6CP02294D\/cit7\/1","doi-asserted-by":"crossref","first-page":"e202401121","DOI":"10.1002\/cphc.202401121","volume":"26","author":"L\u00f6ffelsender","year":"2025","journal-title":"Chem. Phys. Chem."},{"key":"D6CP02294D\/cit8\/1","doi-asserted-by":"crossref","first-page":"e70336","DOI":"10.1002\/jcc.70336","volume":"47","author":"Hugget","year":"2026","journal-title":"J. Comput. Chem."},{"key":"D6CP02294D\/cit9\/1","doi-asserted-by":"crossref","first-page":"e25719","DOI":"10.1002\/qua.25719","volume":"119","author":"Zuehlsdorff","year":"2019","journal-title":"Int. J. Quantum Chem."},{"key":"D6CP02294D\/cit10\/1","doi-asserted-by":"crossref","first-page":"9684","DOI":"10.1021\/acs.jpclett.1c02911","volume":"12","author":"Beaujean","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02294D\/cit11\/1","doi-asserted-by":"crossref","first-page":"7260","DOI":"10.1103\/PhysRevB.58.7260","volume":"58","author":"Elstner","year":"1998","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP02294D\/cit12\/1","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1007\/s002149900083","volume":"103","author":"Weber","year":"2000","journal-title":"Theor. Chem. Acc."},{"key":"D6CP02294D\/cit13\/1","first-page":"145","volume":"4","author":"Thiel","year":"2014","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D6CP02294D\/cit14\/1","doi-asserted-by":"crossref","first-page":"054103","DOI":"10.1063\/1.4959605","volume":"145","author":"Grimme","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit15\/1","doi-asserted-by":"crossref","first-page":"12628","DOI":"10.1021\/acs.jpclett.4c03193","volume":"15","author":"de Wergifosse","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02294D\/cit16\/1","first-page":"155","volume-title":"Time-Dependent Density Functional Response Theory for Molecules","author":"Casida","year":"1995","unstructured":"M.Casida ,  Time-Dependent Density Functional Response Theory for Molecules ,  1995 ,  pp. 155\u2013192"},{"key":"D6CP02294D\/cit17\/1","doi-asserted-by":"crossref","first-page":"5982","DOI":"10.1063\/1.1353585","volume":"114","author":"Furche","year":"2001","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit18\/1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1016\/S0009-2614(99)01149-5","volume":"314","author":"Hirata","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit19\/1","doi-asserted-by":"crossref","first-page":"244104","DOI":"10.1063\/1.4811331","volume":"138","author":"Grimme","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit20\/1","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1063\/1.1698929","volume":"21","author":"Pariser","year":"1953","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit21\/1","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1524\/zpch.1957.12.5_6.335","volume":"12","author":"Nishimoto","year":"1957","journal-title":"Z. Phys. Chem."},{"key":"D6CP02294D\/cit22\/1","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1007\/BF00528281","volume":"2","author":"Ohno","year":"1964","journal-title":"Theor. Chim. Acta"},{"key":"D6CP02294D\/cit23\/1","doi-asserted-by":"crossref","first-page":"4550","DOI":"10.1021\/ja01075a008","volume":"86","author":"Klopman","year":"1964","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02294D\/cit24\/1","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.comptc.2014.02.023","volume":"1040\u20131041","author":"Bannwarth","year":"2014","journal-title":"Comput. Theor. Chem."},{"key":"D6CP02294D\/cit25\/1","doi-asserted-by":"crossref","first-page":"024108","DOI":"10.1063\/1.5037665","volume":"149","author":"de Wergifosse","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit26\/1","doi-asserted-by":"crossref","first-page":"094112","DOI":"10.1063\/1.5080199","volume":"150","author":"de Wergifosse","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit27\/1","doi-asserted-by":"crossref","first-page":"084116","DOI":"10.1063\/5.0020543","volume":"153","author":"de Wergifosse","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit28\/1","doi-asserted-by":"crossref","first-page":"7534","DOI":"10.1021\/acs.jpca.2c02395","volume":"126","author":"de Wergifosse","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02294D\/cit29\/1","doi-asserted-by":"crossref","first-page":"084110","DOI":"10.1063\/5.0020545","volume":"153","author":"Giannone","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit30\/1","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1016\/0009-2614(95)00621-A","volume":"240","author":"Eichkorn","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit31\/1","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/S0009-2614(02)01053-9","volume":"362","author":"Neese","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit32\/1","doi-asserted-by":"crossref","first-page":"164106","DOI":"10.1063\/1.3116103","volume":"130","author":"Weigend","year":"2009","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit33\/1","doi-asserted-by":"crossref","first-page":"1968","DOI":"10.1021\/acs.jpclett.2c03698","volume":"14","author":"Zhou","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02294D\/cit34\/1","doi-asserted-by":"crossref","first-page":"204110","DOI":"10.1063\/5.0206380","volume":"160","author":"de Wergifosse","year":"2024","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit35\/1","doi-asserted-by":"crossref","first-page":"8178","DOI":"10.1021\/acs.jpca.5c03189","volume":"129","author":"Maraldi","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02294D\/cit36\/1","doi-asserted-by":"crossref","first-page":"13132","DOI":"10.1021\/acs.jpclett.5c03411","volume":"16","author":"de Wergifosse","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02294D\/cit37\/1","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1021\/acs.jctc.1c01056","volume":"18","author":"Choluj","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02294D\/cit38\/1","doi-asserted-by":"crossref","first-page":"5815","DOI":"10.1021\/acs.jpca.9b03176","volume":"123","author":"de Wergifosse","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02294D\/cit39\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit40\/1","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit41\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit42\/1","doi-asserted-by":"crossref","first-page":"1206","DOI":"10.1002\/qua.22202","volume":"110","author":"Ghosh","year":"2010","journal-title":"Int. J. Quantum Chem."},{"key":"D6CP02294D\/cit43\/1","doi-asserted-by":"publisher","year":"2025","unstructured":"std2 (version 2.0.1): A Program for Computing Excited States and Response Functions via Simplified TD-DFT Methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT),  2025 10.5281\/zenodo.14849828","DOI":"10.5281\/zenodo.14849828"},{"key":"D6CP02294D\/cit44\/1","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1002\/wcms.1178","volume":"4","author":"Tsuneda","year":"2014","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6CP02294D\/cit45\/1","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/0009-2614(96)00440-X","volume":"256","author":"Bauernschmitt","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit46\/1","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1016\/S0009-2614(99)00137-2","volume":"302","author":"Hirata","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02294D\/cit47\/1","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/jcc.540040303","volume":"4","author":"Clark","year":"1983","journal-title":"J. Comput. Chem."},{"key":"D6CP02294D\/cit48\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"Hariharan","year":"1973","journal-title":"Theor. Chim. Acta"},{"key":"D6CP02294D\/cit49\/1","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit50\/1","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan","year":"1980","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit51\/1","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit52\/1","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"Kendall","year":"1992","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit53\/1","doi-asserted-by":"crossref","first-page":"134105","DOI":"10.1063\/1.3484283","volume":"133","author":"Rappoport","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit54\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02294D\/cit55\/1","doi-asserted-by":"crossref","first-page":"6859","DOI":"10.1021\/acs.jctc.3c00347","volume":"19","author":"Franzke","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02294D\/cit56\/1","unstructured":"TURBOMOLE V7.9 2024, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007 , TURBOMOLE GmbH, since 2007; available from  https:\/\/www.turbomole.org"},{"key":"D6CP02294D\/cit57\/1","doi-asserted-by":"crossref","first-page":"5523","DOI":"10.1021\/acs.jctc.9b00676","volume":"15","author":"Tajti","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02294D\/cit58\/1","doi-asserted-by":"crossref","first-page":"14408","DOI":"10.1039\/C3CP54517B","volume":"16","author":"Risthaus","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02294D\/cit59\/1","doi-asserted-by":"crossref","first-page":"084801","DOI":"10.1063\/5.0055522","volume":"155","author":"Epifanovsky","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit60\/1","doi-asserted-by":"crossref","first-page":"5154","DOI":"10.1063\/1.1290013","volume":"113","author":"H\u00e4ttig","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit61\/1","doi-asserted-by":"crossref","first-page":"8279","DOI":"10.1021\/jacs.6b04609","volume":"138","author":"Frank","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02294D\/cit62\/1","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1063\/1.448975","volume":"82","author":"Hay","year":"1985","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit63\/1","doi-asserted-by":"crossref","first-page":"629","DOI":"10.1021\/jp046515k","volume":"109","author":"Borucki","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"D6CP02294D\/cit64\/1","volume":"14","author":"Winder","year":"2008","unstructured":"E. M.Winder ,  M. H.Griep ,  D. R.Lueking  and  C. R.Friedrich , Proc. of the 26th Army Science Conf.,  2008 ,  14"},{"key":"D6CP02294D\/cit65\/1","doi-asserted-by":"crossref","first-page":"7178","DOI":"10.1063\/1.458206","volume":"92","author":"Birge","year":"1990","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit66\/1","doi-asserted-by":"crossref","first-page":"10350","DOI":"10.1039\/b912718f","volume":"11","author":"Besley","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02294D\/cit67\/1","doi-asserted-by":"crossref","first-page":"4572","DOI":"10.1063\/1.470645","volume":"103","author":"Woon","year":"1995","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit68\/1","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1016\/j.nima.2008.12.171","volume":"603","author":"Zubavichus","year":"2009","journal-title":"Nucl. Instrum. Methods Phys. Res. A"},{"key":"D6CP02294D\/cit69\/1","doi-asserted-by":"crossref","first-page":"4807","DOI":"10.1063\/1.1545679","volume":"118","author":"Shao","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D6CP02294D\/cit70\/1","doi-asserted-by":"publisher","author":"Beaujean","unstructured":"P.Beaujean ,  A.Liger ,  A.Satisha ,  M. G.Maraldi ,  C.Bannwarth  and  M.de Wergifosse 10.1063\/5.0349975","DOI":"10.1063\/5.0349975"},{"key":"D6CP02294D\/cit71\/1","doi-asserted-by":"crossref","first-page":"14916","DOI":"10.1002\/anie.201810200","volume":"57","author":"Ooi","year":"2018","journal-title":"Angew. Chem., Int. Ed."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP02294D\/0\/D6CP02294D.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,20]],"date-time":"2026-10-20T15:33:43Z","timestamp":1792510423000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP02294D"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":71,"URL":"https:\/\/doi.org\/10.1039\/d6cp02294d","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15004945\/v1","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}