{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T09:47:39Z","timestamp":1785577659508,"version":"3.56.0"},"reference-count":69,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["Ra 656\/26-1"],"award-info":[{"award-number":["Ra 656\/26-1"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,3,28]]},"abstract":"<jats:p>The implementation of an algorithm for the determination of vibrational state energies based on a many-body expansion within the framework of configuration interaction theory is presented. An efficient evaluation of the increments within this approach is realized by an iterative configuration selection scheme. The new algorithm is characterized by low memory demands and an embarassingly parallel workload. The convergence of the expansion has been studied for a series of small molecules of increasing size, namely, formaldehyde, ketene, ethylene, and diborane. A threshold function has been employed to reduce the number of increments for high orders of the expansion. Benchmark calculations with respect to customary configuration-selective vibrational configuration interaction calculations are provided.<\/jats:p>","DOI":"10.1063\/5.0045305","type":"journal-article","created":{"date-parts":[[2021,3,24]],"date-time":"2021-03-24T09:55:33Z","timestamp":1616579733000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":18,"title":["Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations"],"prefix":"10.1063","volume":"154","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4016-2034","authenticated-orcid":false,"given":"Benjamin","family":"Schr\u00f6der","sequence":"first","affiliation":[{"name":"Institute for Theoretical Chemistry, University of Stuttgart , Pfaffenwaldring 55, 70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0623-3254","authenticated-orcid":false,"given":"Guntram","family":"Rauhut","sequence":"additional","affiliation":[{"name":"Institute for Theoretical Chemistry, University of Stuttgart , Pfaffenwaldring 55, 70569 Stuttgart, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2021,3,24]]},"reference":[{"key":"2023070518023553800_c1","doi-asserted-by":"publisher","first-page":"5773","DOI":"10.1063\/1.1601593","volume":"119","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c2","doi-asserted-by":"publisher","first-page":"2149","DOI":"10.1063\/1.1637579","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c3","doi-asserted-by":"publisher","first-page":"054119","DOI":"10.1063\/1.3536499","volume":"134","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c4","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1016\/0009-2614(82)80335-7","volume":"85","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"2023070518023553800_c5","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1021\/j100471a005","volume":"83","year":"1979","journal-title":"J. Phys. Chem."},{"key":"2023070518023553800_c6","doi-asserted-by":"publisher","first-page":"384","DOI":"10.1016\/j.cplett.2008.05.001","volume":"458","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"2023070518023553800_c7","doi-asserted-by":"publisher","first-page":"342","DOI":"10.1063\/1.474395","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c8","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/s0301-0104(01)00489-x","volume":"273","year":"2001","journal-title":"Chem. Phys."},{"key":"2023070518023553800_c9","doi-asserted-by":"publisher","first-page":"204123","DOI":"10.1063\/1.4952414","volume":"144","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c10","doi-asserted-by":"publisher","first-page":"214108","DOI":"10.1063\/1.4984266","volume":"146","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c11","doi-asserted-by":"publisher","first-page":"064110","DOI":"10.1063\/1.4865098","volume":"140","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c12","doi-asserted-by":"publisher","first-page":"124129","DOI":"10.1063\/1.3243862","volume":"131","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c13","doi-asserted-by":"publisher","first-page":"3367","DOI":"10.1021\/acs.jpca.9b01604","volume":"123","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2023070518023553800_c14","doi-asserted-by":"publisher","first-page":"1741","DOI":"10.1080\/00268976.2018.1522004","volume":"117","year":"2019","journal-title":"Mol. Phys."},{"key":"2023070518023553800_c15","doi-asserted-by":"publisher","first-page":"111224","DOI":"10.1016\/j.jms.2019.111224","volume":"367","year":"2020","journal-title":"J. Mol. Spectrosc."},{"key":"2023070518023553800_c16","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/j.chemphys.2016.09.023","volume":"482","year":"2017","journal-title":"Chem. Phys."},{"key":"2023070518023553800_c17","doi-asserted-by":"publisher","first-page":"174108","DOI":"10.1063\/1.4764099","volume":"137","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c18","doi-asserted-by":"publisher","first-page":"16426","DOI":"10.1039\/c4cp02264e","volume":"16","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023070518023553800_c19","doi-asserted-by":"publisher","first-page":"836","DOI":"10.1021\/acs.jpca.6b10953","volume":"121","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"2023070518023553800_c20","doi-asserted-by":"publisher","first-page":"5354","DOI":"10.1021\/acs.jctc.7b00725","volume":"13","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"2023070518023553800_c21","doi-asserted-by":"publisher","first-page":"161106","DOI":"10.1063\/1.4948308","volume":"144","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c22","doi-asserted-by":"publisher","first-page":"4633","DOI":"10.1021\/acs.jpclett.7b02075","volume":"8","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"2023070518023553800_c23","doi-asserted-by":"publisher","first-page":"5180","DOI":"10.1021\/acs.jctc.8b00680","volume":"14","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2023070518023553800_c24","doi-asserted-by":"publisher","first-page":"4873","DOI":"10.1021\/acs.jctc.9b00456","volume":"15","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2023070518023553800_c25","doi-asserted-by":"publisher","first-page":"7910","DOI":"10.1021\/acs.jpclett.9b02968","volume":"10","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"2023070518023553800_c26","doi-asserted-by":"publisher","first-page":"154107","DOI":"10.1063\/5.0024791","volume":"153","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c27","doi-asserted-by":"publisher","first-page":"104102","DOI":"10.1063\/1.4977727","volume":"146","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c28","doi-asserted-by":"publisher","first-page":"224104","DOI":"10.1063\/1.4985566","volume":"146","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c29","doi-asserted-by":"publisher","first-page":"244117","DOI":"10.1063\/1.5100934","volume":"150","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c30","doi-asserted-by":"publisher","first-page":"5745","DOI":"10.1063\/1.1679199","volume":"58","year":"1973","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c31","doi-asserted-by":"publisher","first-page":"3674","DOI":"10.1021\/acs.jctc.6b00407","volume":"12","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2023070518023553800_c32","doi-asserted-by":"publisher","first-page":"8601","DOI":"10.1021\/jp9120595","volume":"114","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"2023070518023553800_c33","doi-asserted-by":"publisher","first-page":"548","DOI":"10.1016\/0009-2614(92)85587-z","volume":"191","year":"1992","journal-title":"Chem. Phys. Lett."},{"key":"2023070518023553800_c34","doi-asserted-by":"publisher","first-page":"6700","DOI":"10.1103\/physrevb.46.6700","volume":"46","year":"1992","journal-title":"Matter Mater. Phys."},{"key":"2023070518023553800_c35","doi-asserted-by":"publisher","first-page":"8449","DOI":"10.1063\/1.463415","volume":"97","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c36","doi-asserted-by":"publisher","first-page":"154110","DOI":"10.1063\/1.2721538","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c37","doi-asserted-by":"publisher","first-page":"8762","DOI":"10.1021\/jp8028006","volume":"112","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2023070518023553800_c38","doi-asserted-by":"publisher","first-page":"165106","DOI":"10.1103\/physrevb.70.165106","volume":"70","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2023070518023553800_c39","doi-asserted-by":"publisher","first-page":"144108","DOI":"10.1063\/1.2052708","volume":"123","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c40","doi-asserted-by":"publisher","first-page":"7523","DOI":"10.1063\/1.466846","volume":"100","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c41","doi-asserted-by":"publisher","first-page":"194112","DOI":"10.1063\/5.0009732","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c42","doi-asserted-by":"publisher","first-page":"2145","DOI":"10.1080\/00268970802258609","volume":"106","year":"2008","journal-title":"Mol. Phys."},{"key":"2023070518023553800_c43","doi-asserted-by":"publisher","first-page":"9313","DOI":"10.1063\/1.1804174","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c44","doi-asserted-by":"publisher","first-page":"114114","DOI":"10.1063\/1.4943985","volume":"144","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c45","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1002\/qua.560140109","volume":"14","year":"1978","journal-title":"Int. J. Quantum Chem."},{"key":"2023070518023553800_c46","doi-asserted-by":"publisher","first-page":"064105","DOI":"10.1063\/1.3551513","volume":"134","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c47","doi-asserted-by":"publisher","first-page":"164110","DOI":"10.1063\/1.5047912","volume":"149","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c48","doi-asserted-by":"publisher","first-page":"4187","DOI":"10.1021\/acs.jctc.9b00381","volume":"15","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2023070518023553800_c49","doi-asserted-by":"publisher","first-page":"221106","DOI":"10.1063\/1.2817618","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c50","doi-asserted-by":"publisher","first-page":"084102","DOI":"10.1063\/1.2831537","volume":"128","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c51","doi-asserted-by":"publisher","first-page":"184108","DOI":"10.1063\/1.3009271","volume":"129","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c52","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1007\/s00214-005-0678-4","volume":"114","year":"2005","journal-title":"Theor. Chem. Acc."},{"key":"2023070518023553800_c53","first-page":"219","volume-title":"High Performance Computing in Science and Engineering \u201913","year":"2013"},{"key":"2023070518023553800_c54","doi-asserted-by":"publisher","first-page":"021102","DOI":"10.1063\/1.4813481","volume":"139","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c55","doi-asserted-by":"publisher","first-page":"064111","DOI":"10.1063\/1.4907591","volume":"142","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c56","doi-asserted-by":"publisher","first-page":"10264","DOI":"10.1021\/acs.jpca.5b06922","volume":"119","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2023070518023553800_c57","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1080\/00268976800101381","volume":"15","year":"1968","journal-title":"Mol. Phys."},{"key":"2023070518023553800_c58","doi-asserted-by":"publisher","first-page":"084306","DOI":"10.1063\/1.5084100","volume":"150","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c59","doi-asserted-by":"publisher","first-page":"124101","DOI":"10.1063\/1.4978581","volume":"146","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c60","doi-asserted-by":"publisher","first-page":"144107","DOI":"10.1063\/5.0005081","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023070518023553800_c61","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1146\/annurev.pc.34.100183.000335","volume":"34","year":"1983","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2023070518023553800_c62","doi-asserted-by":"publisher","first-page":"406","DOI":"10.1016\/0022-2852(79)90085-7","volume":"75","year":"1979","journal-title":"J. Mol. Spectrosc."},{"key":"2023070518023553800_c63","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1016\/0022-2852(76)90310-6","volume":"63","year":"1976","journal-title":"J. Mol. Spectrosc."},{"key":"2023070518023553800_c64","doi-asserted-by":"publisher","first-page":"1081","DOI":"10.1016\/0584-8539(87)80183-6","volume":"43","year":"1987","journal-title":"Spectrochim. Acta, Part A"},{"key":"2023070518023553800_c65","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/0022-2852(87)90219-0","volume":"122","year":"1987","journal-title":"J. Mol. Spectrosc."},{"key":"2023070518023553800_c66","doi-asserted-by":"publisher","first-page":"196","DOI":"10.1016\/0022-2852(87)90207-4","volume":"125","year":"1987","journal-title":"J. Mol. Spectrosc."},{"key":"2023070518023553800_c67","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1080\/00268979909482829","volume":"97","year":"1999","journal-title":"Mol. Phys."},{"key":"2023070518023553800_c68","volume-title":"Tables of Molecular Vibrational Frequencies, Consolidated Volume I","year":"1972"},{"key":"2023070518023553800_c69","first-page":"483","year":"1967"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0045305\/14008820\/124114_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0045305\/14008820\/124114_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,5]],"date-time":"2023-07-05T22:17:03Z","timestamp":1688595423000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/154\/12\/124114\/380735\/Incremental-vibrational-configuration-interaction"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,24]]},"references-count":69,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2021,3,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0045305","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2021,3,28]]},"published":{"date-parts":[[2021,3,24]]},"article-number":"124114"}}