Benchmarking magnetizabilities with recent density functionals

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dc.contributor.author Lehtola, Susi
dc.contributor.author Dimitrova, Maria
dc.contributor.author Fliegl, Heike
dc.contributor.author Sundholm, Dage
dc.date.accessioned 2022-03-07T23:17:30Z
dc.date.available 2022-03-07T23:17:30Z
dc.date.issued 2021-03-09
dc.identifier.citation Lehtola , S , Dimitrova , M , Fliegl , H & Sundholm , D 2021 , ' Benchmarking magnetizabilities with recent density functionals ' , Journal of Chemical Theory and Computation , vol. 17 , no. 3 , pp. 1457-1468 . https://doi.org/10.1021/acs.jctc.0c01190
dc.identifier.other PURE: 161814595
dc.identifier.other PURE UUID: 899b1e58-702f-4911-af61-5ac8365a8136
dc.identifier.other ORCID: /0000-0001-6296-8103/work/92227516
dc.identifier.other ORCID: /0000-0002-2367-9277/work/92227735
dc.identifier.other ORCID: /0000-0002-0711-3484/work/92229396
dc.identifier.other WOS: 000629135700015
dc.identifier.uri http://hdl.handle.net/10138/341402
dc.description.abstract We have assessed the accuracy of the magnetic properties of a set of 51 density functional approximations, including both recently published and already established functionals. The accuracy assessment considers a series of 27 small molecules and is based on comparing the predicted magnetizabilities to literature reference values calculated using coupled-cluster theory with full singles and doubles and perturbative triples [CCSD(T)] employing large basis sets. The most accurate magnetizabilities, defined as the smallest mean absolute error, are obtained with the BHandHLYP functional. Three of the six studied Berkeley functionals and the three range-separated Florida functionals also yield accurate magnetizabilities. Also, some older functionals like CAM-B3LYP, KT1, BHLYP (BHandH), B3LYP, and PBE0 perform rather well. In contrast, unsatisfactory performance is generally obtained with Minnesota functionals, which are therefore not recommended for calculations of magnetically induced current density susceptibilities and related magnetic properties such as magnetizabilities and nuclear magnetic shieldings. We also demonstrate that magnetizabilities can be calculated by numerical integration of magnetizability density; we have implemented this approach as a new feature in the gauge-including magnetically induced current (GIMIC) method. Magnetizabilities can be calculated from magnetically induced current density susceptibilities within this approach even when analytical approaches for magnetizabilities as the second derivative of the energy have not been implemented. The magnetizability density can also be visualized, providing additional information that is not otherwise easily accessible on the spatial origin of magnetizabilities. en
dc.format.extent 12
dc.language.iso eng
dc.relation.ispartof Journal of Chemical Theory and Computation
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject 116 Chemical sciences
dc.title Benchmarking magnetizabilities with recent density functionals en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.contributor.organization Doctoral Programme in Chemistry and Molecular Sciences
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/acs.jctc.0c01190
dc.relation.issn 1549-9618
dc.rights.accesslevel openAccess
dc.type.version acceptedVersion
dc.identifier.url https://arxiv.org/abs/2011.06560

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