dc.contributor.author | Kjønstad, Eirik Fadum | |
dc.contributor.author | Heilemann Myhre, Rolf | |
dc.contributor.author | Martinez, Todd J. | |
dc.contributor.author | Koch, Henrik | |
dc.date.accessioned | 2018-04-16T08:02:52Z | |
dc.date.available | 2018-04-16T08:02:52Z | |
dc.date.created | 2017-10-27T10:29:14Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/11250/2494157 | |
dc.description.abstract | We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are correctly placed on the nuclear degrees of freedom for an inherently real (complex) Hamiltonian. Calculations using coupled cluster theory on a 21A′/31A′ conical intersection in hypofluorous acid illustrate the nonphysical artifacts associated with defects at accidental same-symmetry intersections. In particular, the observed intersection seam is folded about a space of the correct dimensionality, indicating that minor modifications to the theory are required for it to provide a correct description of conical intersections in general. We find that an accidental symmetry allowed 11A″/21A″ intersection in hydrogen sulfide is properly described, showing no artifacts as well as linearity of the energy gap to first order in the branching plane. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | AIP Publishing | nb_NO |
dc.title | Crossing conditions in coupled cluster theory | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.source.volume | 147 | nb_NO |
dc.source.journal | Journal of Chemical Physics | nb_NO |
dc.source.issue | 16 | nb_NO |
dc.identifier.doi | 10.1063/1.4998724 | |
dc.identifier.cristin | 1508258 | |
dc.description.localcode | Published by AIP Publishing. Locked until 31.10.2018 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 Applied Physics and may be found at https://aip.scitation.org/doi/10.1063/1.4998724 | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |