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dc.contributor.authorCherry, Peter J.
dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorMalkin, Vladimir G.
dc.contributor.authorMalkina, Olga L.
dc.date.accessioned2018-08-01T12:48:40Z
dc.date.available2018-08-01T12:48:40Z
dc.date.issued2016-06-08
dc.description.abstractApproaches and programs for calculations of the EPR g-tensor in the framework of the two- and four-component methods are still very rare. There are three main reasons for this: the wider community's unawareness of the importance of second- and higher order spin–orbit effects on the g-tensor, the methodological problems associated with performing such calculations and the lack of understanding of these problems. This paper reports on the implementation of a method for calculation of the g-tensor in the framework of the relativistic unrestricted two- and four-component Hartree–Fock and density functional theory approaches based on the Kramers pair formalism. This implementation allows us to analyse problems which arise when the g-tensor is calculated via Kramers pairs in the unrestricted framework.en_US
dc.description.sponsorshipMarie Curie Initial Training Networks action Grant Agency of the Ministry of Education of the Slovak Republic and Slovak Academy of Sciences VEGA Slovak Research and Development Agencyen_US
dc.descriptionThis is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 8 June 2016, available online: <a href=http://www.tandfonline.com/10.1080/00268976.2016.1191688> http://www.tandfonline.com/10.1080/00268976.2016.1191688</a>.en_US
dc.identifier.citationCherry, P.J., Komorovsky, S., Malkin, V.G. & Malkina, O.L. (2017). Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. Molecular Physics, 115(1-2), 75-89. https://doi.org/10.1080/00268976.2016.1191688en_US
dc.identifier.cristinIDFRIDAID 1480416
dc.identifier.doi10.1080/00268976.2016.1191688
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.urihttps://hdl.handle.net/10037/13327
dc.language.isoengen_US
dc.publisherTaylor & Francis: STM, Behavioural Science and Public Health Titlesen_US
dc.relation.journalMolecular Physics
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/179568/Norway/Centre for Theoretical and Computational Chemistry/CTCC/en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/214095/Norway/Relativistic two- and four-component density functional theory with periodic boundary conditions//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectKramers pairen_US
dc.subjectg-tensoren_US
dc.subjectEPRen_US
dc.subjectrelativistic effectsen_US
dc.subjectspin–orbit couplingen_US
dc.titleCalculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworksen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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