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Incremental evaluation of coupled cluster dipole polarizabilities

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dc.contributor.authorFriedrich, Joachimen
dc.contributor.authorMcAlexander, Harley R.en
dc.contributor.authorKumar, Ashutoshen
dc.contributor.authorCrawford, T. Danielen
dc.contributor.departmentChemistryen
dc.date.accessed2015-04-15en
dc.date.accessioned2015-04-20T18:49:33Zen
dc.date.available2015-04-20T18:49:33Zen
dc.date.issued2014-12-16en
dc.description.abstractIn this work we present the first implementation of the incremental scheme for coupled cluster linear-response frequency-dependent dipole polarizabilities. The implementation is fully automated and makes use of the domain-specific basis set approach. The accuracy of the approach is determined on the basis of a test suite of 47 molecules and small clusters. The local approximation in the coupled cluster singles and doubles polarizability exhibits a mean error of 0.02% and a standard deviation of 0.32% when using a third-order incremental expansion. With the proposed approach, it is possible to compute polarizabilities with larger basis sets compared to the canonical implementation and thus it is possible to obtain higher total accuracy. The incremental scheme yields the smallest errors for weakly-bound and quasi-linear systems, while two- and three-dimensional (cage-like) structures exhibit somewhat larger errors as compared to the full test set.en
dc.description.notesSupplementary information is included in a separate fileen
dc.description.sponsorshipGerman Science Foundation - FR2898/4-1en
dc.description.sponsorshipFonds der Chemischen Industrieen
dc.description.sponsorshipNational Science Foundation (U.S.) - CHE-1058420en
dc.description.sponsorshipNational Science Foundation (U.S.) - ACI-1147794en
dc.format.mimetypeapplication/pdfen
dc.identifier.citationFriedrich, J., McAlexander, H. R., Kumar, A., & Crawford, T. D. (2015). Incremental evaluation of coupled cluster dipole polarizabilities. Physical Chemistry Chemical Physics. doi: 10.1039/C4CP05076Ben
dc.identifier.doihttps://doi.org/10.1039/C4CP05076Ben
dc.identifier.issn1463-9076en
dc.identifier.urihttp://hdl.handle.net/10919/51695en
dc.identifier.urlhttp://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp05076ben
dc.language.isoen_USen
dc.publisherThe Royal Society of Chemistryen
dc.relation.ispartofseriesTheoretical chemistry developments: from electronic structure to simulationsen
dc.relation.urihttp://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=d7bfe5df-c5e4-4349-915f-42cf1a06a8faen
dc.rightsCreative Commons Attribution-NonCommercial 3.0 Unporteden
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/en
dc.subjectCoupled cluster response theoryen
dc.subjectPolarizabilityen
dc.subjectMolecular structuresen
dc.titleIncremental evaluation of coupled cluster dipole polarizabilitiesen
dc.title.serialPhysical Chemistry Chemical Physicsen
dc.typeArticle - Refereeden
dc.typeDataseten
dc.type.dcmitypeTexten
dc.type.dcmitypeDataseten

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