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dc.contributor.authorLuo, Yanjiao
dc.contributor.authorYin, Shiwei
dc.contributor.authorLai, Weipeng
dc.contributor.authorWang, Yun
dc.date.accessioned2017-05-03T15:50:00Z
dc.date.available2017-05-03T15:50:00Z
dc.date.issued2014
dc.identifier.issn1432-881X
dc.identifier.doi10.1007/s00214-014-1580-8
dc.identifier.urihttp://hdl.handle.net/10072/67651
dc.description.abstractNumerical basis sets are known for their rapid convergence in density functional theory calculations. The selections of global orbital cutoff values and numerical basis set sizes are important to the computational accuracies and efficiencies. In this study, the effects of global orbital cutoff values and numerical basis set sizes on the theoretical atomization energies (D-0) were investigated using density functional theory with the generalized gradient approximation. Our results on the total energies of seven atoms and D-0 of a set of 44 molecules demonstrate that the numerical orbital cutoff value should be larger than 6.5 angstrom to get the converged energetic properties.. Through comparing the D-0 of these 44 molecules obtained by using four kinds of different numerical basis sets, DN, DND, DNP, and TNP, it demonstrates that the DNP basis set is good enough to predict accurate D-0 with affordable computational cost.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherSpringer
dc.publisher.placeGermany
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom1580-1
dc.relation.ispartofpageto1580-11
dc.relation.ispartofissue11
dc.relation.ispartofjournalTheoretical Chemistry Accounts
dc.relation.ispartofvolume133
dc.rights.retentionY
dc.subject.fieldofresearchInorganic chemistry not elsewhere classified
dc.subject.fieldofresearchTheoretical and computational chemistry
dc.subject.fieldofresearchcode340299
dc.subject.fieldofresearchcode3407
dc.titleEffects of global orbital cutoff value and numerical basis set size on accuracies of theoretical atomization energies
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.hasfulltextNo Full Text
gro.griffith.authorWang, Yun


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