dc.contributor.author | Carbone, Johanna P | |
dc.contributor.author | Cheng, Lan | |
dc.contributor.author | Myhre, Rolf Heilemann | |
dc.contributor.author | Matthews, Devin A | |
dc.contributor.author | Koch, Henrik | |
dc.contributor.author | Coriani, Sonia | |
dc.date.accessioned | 2020-01-29T12:40:52Z | |
dc.date.available | 2020-01-29T12:40:52Z | |
dc.date.created | 2019-10-21T15:28:42Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Advances in Quantum Chemistry. 2019, 79 241-261. | nb_NO |
dc.identifier.issn | 0065-3276 | |
dc.identifier.uri | http://hdl.handle.net/11250/2638618 | |
dc.description.abstract | An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3, and CCSDT in computing selected Oxygen, Carbon, and Nitrogen K-edge (vertical) core excitation and ionization energies within a core-valence separated scheme in the molecules water, ammonia, and carbon monoxide. Complete basis set limits for the excitation energies have been estimated via different basis set extrapolation schemes. The importance of scalar relativistic effects has been established within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Elsevier | nb_NO |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/deed.no | * |
dc.title | An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | acceptedVersion | nb_NO |
dc.source.pagenumber | 241-261 | nb_NO |
dc.source.volume | 79 | nb_NO |
dc.source.journal | Advances in Quantum Chemistry | nb_NO |
dc.identifier.doi | 10.1016/bs.aiq.2019.05.005 | |
dc.identifier.cristin | 1739191 | |
dc.description.localcode | © 2019. This is the authors’ accepted and refereed manuscript to the article. Locked until 19.8.2021 due to copyright restrictions. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |