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Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

dc.contributor.authorBachorz, Rafal A.*
dc.date.accessioned2021-02-11T16:00:29Z
dc.date.available2021-02-11T16:00:29Z
dc.date.issued2009*
dc.date.submitted2019-07-30 20:02:00*
dc.identifier35007*
dc.identifier.urihttps://directory.doabooks.org/handle/20.500.12854/50034
dc.description.abstractIn this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.*
dc.languageEnglish*
dc.subjectQD1-999*
dc.subject.classificationthema EDItEUR::P Mathematics and Science::PN Chemistryen_US
dc.subject.othercoupled-cluster theory*
dc.subject.otherexplicit correlation*
dc.subject.othertransition-state theory*
dc.subject.otherCCSD*
dc.titleImplementation and application of the explicitly correlated coupled-cluster method in Turbomole*
dc.typebook
oapen.identifier.doi10.5445/KSP/1000011987*
oapen.relation.isPublishedBy68fffc18-8f7b-44fa-ac7e-0b7d7d979bd2*
oapen.relation.isbn9783866443921*
oapen.pages102 p.*
peerreview.review.typeFull text
peerreview.anonymityAll identities known
peerreview.reviewer.typeInternal editor
peerreview.reviewer.typeExternal peer reviewer
peerreview.review.stagePre-publication
peerreview.open.reviewNo
peerreview.publish.responsibilityScientific or Editorial Board
peerreview.id8ad5c235-9810-49eb-b358-27c8675324d9
peerreview.titleDissertations (Dissertationen)


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