dc.contributor.author | Høyvik, Ida-Marie | |
dc.contributor.author | Heilemann Myhre, Rolf | |
dc.contributor.author | Koch, Henrik | |
dc.date.accessioned | 2018-03-13T08:17:46Z | |
dc.date.available | 2018-03-13T08:17:46Z | |
dc.date.created | 2017-06-07T11:20:34Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/11250/2490210 | |
dc.description.abstract | In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level of theory is used to generate correlated natural transition orbitals (CNTOs) for the high-level calculation by including both singles and doubles information in the construction of the transition orbitals. The inclusion of the doubles excitation information is essential to obtain a set of orbitals that all contain physical information, in contrast to the natural transition orbitals where only a small subset of the virtual orbitals contains physical information. The CNTOs may be included in an active space based on a cutoff threshold for the eigenvaluescorresponding to the orbitals. We present MLCC results for core excitation energies calculated using coupled cluster singles and doubles (CCSD) in the inactive space and CCSD with perturbative triples (CC3) in the active space. The use of CNTOs results in small errors compared to full CC3. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | AIP Publishing | nb_NO |
dc.title | Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.source.volume | 146 | nb_NO |
dc.source.journal | Journal of Chemical Physics | nb_NO |
dc.source.issue | 14 | nb_NO |
dc.identifier.doi | 10.1063/1.4979908 | |
dc.identifier.cristin | 1474482 | |
dc.description.localcode | Published by AIP Publishing. Locked until 31.3.2018 due to copyright restrictions. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics and may be found at https://aip.scitation.org/doi/full/10.1063/1.4979908 | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |