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dc.contributor.authorBrakestad, Anders
dc.contributor.authorJensen, Stig Rune
dc.contributor.authorWind, Peter
dc.contributor.authorD'Alessandro, Marco
dc.contributor.authorGenovese, Luigi
dc.contributor.authorHopmann, Kathrin Helen
dc.contributor.authorFrediani, Luca
dc.date.accessioned2020-07-10T08:49:59Z
dc.date.available2020-07-10T08:49:59Z
dc.date.issued2020-06-16
dc.description.abstractBenchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be challenging, because one has to assume that the computed property is at the complete basis set (CBS) limit, without a robust measure of the error. Multiwavelet (MW) bases can be systematically improved with a controllable error, which eliminates the need for such assumptions. In this work, we have used MWs within Kohn–Sham density functional theory to compute static polarizabilities for a set of 92 closed-shell and 32 open-shell species. The results are compared to recent benchmark calculations employing the GTO-type aug-pc4 basis set. We observe discrepancies between GTO and MW results for several species, with open-shell systems showing the largest deviations. Based on linear response calculations, we show that these discrepancies originate from artefacts caused by the field strength, and that several polarizabilies from a previous study were contaminated by higher order responses (hyperpolarizabilities). Based on our MW benchmark results, we can affirm that aug-pc4 is able to provide results close to the CBS limit, as long as finite-difference effects can be controlled. However, we suggest that a better approach is to use MWs, which are able to yield precise finite-difference polarizabilities even with small field strengths.en_US
dc.identifier.citationBrakestad A, Jensen SR, Wind PA, D'Alessandro, Genovese, Hopmann KH, Frediani L. Static polarizabilities at the basis set limit: A benchmark of 124 species. Journal of Chemical Theory and Computation. 2020en_US
dc.identifier.cristinIDFRIDAID 1815886
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.0c00128
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/18801
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofBrakestad, A. (2022). Applications of Multiwavelets to Energies and Properties. (Doctroal thesis). <a href=https://hdl.handle.net/10037/23861>https://hdl.handle.net/10037/23861</a>.
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDNotur/NorStore: nn4654ken_US
dc.relation.projectIDNotur/NorStore: nn9330ken_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2020 The Author(s)en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleStatic polarizabilities at the basis set limit: A benchmark of 124 speciesen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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