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If you use this dataset please add this citation to your publication:
Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; Wang, Guangming; Shulenburger, Luke; Mitas, Lubos, "Dataset for A New Generation of Effective Core Potentials for Correlated Calculations," 2017, http://dx.doi.org/doi:10.18126/M2DK97
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DC FieldValueLanguage
dc.contributor.authorBennett, M. Chandler-
dc.contributor.authorMelton, Cody A.-
dc.contributor.authorAnnaberdiyev, Abdulgani-
dc.contributor.authorWang, Guangming-
dc.contributor.authorShulenburger, Luke-
dc.contributor.authorMitas, Lubos-
dc.date.accessioned2017-09-22T15:12:08Z-
dc.date.available2017-09-22T15:12:08Z-
dc.date.issued2017-09-22-
dc.identifier.urihttp://dx.doi.org/doi:10.18126/M2DK97-
dc.publisherMaterials Data Facilityen_US
dc.subjecteffective core potentialsen_US
dc.subjectpseudopotentialsen_US
dc.subjectelectron correlationen_US
dc.subjectcoupled clusteren_US
dc.subjectbasis setsen_US
dc.subjectECPen_US
dc.subjectCPSFMen_US
dc.titleDataset for A New Generation of Effective Core Potentials for Correlated Calculationsen_US
globus.shared_endpoint.name82f1b5c6-6e9b-11e5-ba47-22000b92c6ec-
globus.shared_endpoint.path/published/publication_717/-
datacite.creator.affiliationNorth Carolina State University, Sandia National Laboratoriesen_US
datacite.creator.affiliationNorth Carolina State University, Sandia National Laboratoriesen_US
datacite.creator.affiliationNorth Carolina State Universityen_US
datacite.creator.affiliationNorth Carolina State Universityen_US
datacite.creator.affiliationSandia National Laboratoriesen_US
datacite.creator.affiliationNorth Carolina State Universityen_US
datacite.contributor.ContactPersonMichael Chandler Bennett (mcbennet@ncsu.edu)en_US
datacite.contributor.ContactPersonCody Allen Melton (camelto2@ncsu.edu)en_US
datacite.contributor.ContactPersonLubos Mitas (lmitas@ncsu.edu)en_US
mdf-base.funding_detailsThis work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials.en_US
mdf-base.linkshttps://arxiv.org/abs/1707.03939en_US
mdf-base.material_compositionB2en_US
mdf-base.material_compositionBHen_US
mdf-base.material_compositionBH3en_US
mdf-base.material_compositionBNen_US
mdf-base.material_compositionBOen_US
mdf-base.material_compositionBSen_US
mdf-base.material_compositionC2en_US
mdf-base.material_compositionCHen_US
mdf-base.material_compositionCNen_US
mdf-base.material_compositionCOen_US
mdf-base.material_compositionCSen_US
mdf-base.material_compositionN2en_US
mdf-base.material_compositionNHen_US
mdf-base.material_compositionNOen_US
mdf-base.material_compositionO2en_US
mdf-base.material_compositionOHen_US
mdf-base.material_compositionS2en_US
mdf-base.material_compositionSHen_US
mdf-base.material_compositionSOen_US
mdf-base.data_acquisition_methodsimulationen_US
mdf-base.primary_productdata filesen_US
mdf-base.primary_productoutput filesen_US
mdf-base.data_encodingMolproen_US
mdf-base.data_encodingGaussian09en_US
mdf-base.descriptionDataset includes all input and output files of calculations performed in the work "A new generation of effective core potentials for correlated calculations" as well as effective core potentials and correlation consistent basis sets generated in the study.en_US
Appears in Collections:MDF Open



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