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dc.contributor.authorFolkestad, Sarai Dery
dc.contributor.authorKoch, Henrik
dc.date.accessioned2022-05-03T09:12:14Z
dc.date.available2022-05-03T09:12:14Z
dc.date.created2020-01-14T17:42:25Z
dc.date.issued2019
dc.identifier.citationJournal of Chemical Theory and Computation. 2019, (16), 179-189.en_US
dc.identifier.issn1549-9618
dc.identifier.urihttps://hdl.handle.net/11250/2993820
dc.description.abstractIn the multilevel coupled cluster approach, an active orbital space is treated at a higher level of coupled cluster theory than the remaining inactive orbitals. We introduce the multilevel CC2 method where CC2 is used for the active orbital space. Furthermore, we present a simplified formulation of the multilevel CCSD method where CCSD is used for the active space. The simplification lies in the evaluation of the CC2 amplitudes in the inactive space; these CC2 amplitudes have previously been determined iteratively. We use correlated natural transition orbitals to determine the active orbital spaces. The convergence of the multilevel CC2 and multilevel CCSD valence excitation energies is established with proof-of-concept calculations. The methods are also applied to two larger systems: p-nitroaniline in water and amoxicillin. The calculations on the p-nitroaniline–water system illustrate the usefulness of multilevel coupled cluster methods for molecules in solution and for charge transfer excitations.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.titleMultilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitalen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holderThis is the authors' accepted manuscript to an article published by ACM.en_US
dc.source.pagenumber179-189en_US
dc.source.journalJournal of Chemical Theory and Computationen_US
dc.source.issue16en_US
dc.identifier.doi10.1021/acs.jctc.9b00701
dc.identifier.cristin1772949
dc.relation.projectNorges forskningsråd: 263110en_US
dc.relation.projectNorges forskningsråd: 275506en_US
dc.relation.projectEC/H2020/765739en_US
dc.relation.projectNotur/NorStore: NN2962Ken_US
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode2


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