SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

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dc.contributor.authorGuo, Yangen
dc.contributor.authorPavosevic, Fabijanen
dc.contributor.authorSivalingam, Kantharubanen
dc.contributor.authorBecker, Uteen
dc.contributor.authorValeev, Edward F.en
dc.contributor.authorNeese, Franken
dc.date.accessioned2023-09-29T13:28:46Zen
dc.date.available2023-09-29T13:28:46Zen
dc.date.issued2023-03en
dc.description.abstractIn this work, a linear scaling explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12) is presented. By using the idea of a domain-based local pair natural orbital (DLPNO), computational scaling of the conventional NEVPT2-F12 is reduced to near-linear scaling. For low-lying excited states of organic molecules, the excitation energies predicted by DLPNO-NEVPT2-F12 are as accurate as the exact NEVPT2-F12 results. Some cluster models of rhodopsin are studied using the new algorithm. Our new method is able to study systems with more than 3300 basis functions and an active space containing 12 p-electrons and 12 p-orbitals. However, even larger calculations or active spaces would still be feasible.en
dc.description.notesThe authors gratefully acknowledge the financial support by the Max Planck Society and the cluster of excellence (RESOLV, University of Bochum, Grant No. EXC 1069). Y.G. was supported by the Qilu Young Scholar Program from Shandong University and the National Natural Science Foundation of China (Grant No. 22273052). E.F.V. was supported by the U.S. National Science Foundation under Award No. 1931347.en
dc.description.sponsorshipMax Planck Society; Cluster of excellence (RESOLV, University of Bochum) [EXC 1069]; Qilu Young Scholar Program from Shandong University; National Natural Science Foundation of China [22273052]; U.S. National Science Foundation [1931347]en
dc.description.versionPublished versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1063/5.0144260en
dc.identifier.eissn1089-7690en
dc.identifier.issn0021-9606en
dc.identifier.issue12en
dc.identifier.other124120en
dc.identifier.pmid37003738en
dc.identifier.urihttp://hdl.handle.net/10919/116372en
dc.identifier.volume158en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectcoupled-cluster singlesen
dc.subjectbasis-set convergenceen
dc.subjectanalytical energy gradientsen
dc.subjectwave-functionsen
dc.subjectefficient implementationen
dc.subjectdensity-matricesen
dc.subjecthartree-focken
dc.subjectapproximationsen
dc.subjecti.en
dc.subjectdoublesen
dc.titleSparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbitalen
dc.title.serialJournal of Chemical Physicsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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