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Article: Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations

TitleValence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
Authors
KeywordsCrystal orbital
Ab initio calculation
Lanthanide sesquioxide
Pseudopotential
Valence basis set
Cohesive energy
Issue Date2005
Citation
Theoretical Chemistry Accounts, 2005, v. 113, n. 4, p. 212-224 How to Cite?
AbstractCrystal orbital adapted Gaussian (4s4p3d), (5s5p4d) and (6s6p5d) valence primitive basis sets have been derived for calculating periodic bulk materials containing trivalent lanthanide ions modeled with relativistic energy-consistent 4f-in-core lanthanide pseudopotentials of the Stuttgart-Koeln variety. The calibration calculations of crystalline A-type Pm2O3 using different segmented contraction schemes (4s4p3d)/[2s2p2d], (4s4p3d)/[3s3p2d], (5s5p4d)/[2s2p2d], (5s5p4d)/[3s3p3d], (5s5p4d)/[4s4p3d], (6s6p5d)/[2s2p2d], (6s6p5d)/[3s3p3d] and (6s6p5d)/[4s4p4d] are discussed at both Hartree-Fock (HF) and density functional theory (DFT) levels for the investigation of basis set size effects. Applications to the geometry optimization of A-type Ln 2O3 (Ln = La-Pm) show a satisfactory agreement with experimental data using the lanthanide valence basis sets (6s6p5d)/[4s4p4d] and the standard set 6-311G* for oxygen. The corresponding augmented sets (8s7p6d)/[6s5p5d] with additional diffuse functions for describing neutral lanthanide atoms were applied to calculate atomic energies of free lanthanide atoms for the evaluation of cohesive energies for A-Ln2O3 within both conventional Kohn-Sham DFT and the a posteriori-HF correlation DFT schemes. © Springer-Verlag 2005.
Persistent Identifierhttp://hdl.handle.net/10722/230737
ISSN
2015 Impact Factor: 1.806
2015 SCImago Journal Rankings: 0.434

 

DC FieldValueLanguage
dc.contributor.authorYang, J.-
dc.contributor.authorDolg, M.-
dc.date.accessioned2016-09-01T06:06:41Z-
dc.date.available2016-09-01T06:06:41Z-
dc.date.issued2005-
dc.identifier.citationTheoretical Chemistry Accounts, 2005, v. 113, n. 4, p. 212-224-
dc.identifier.issn1432-881X-
dc.identifier.urihttp://hdl.handle.net/10722/230737-
dc.description.abstractCrystal orbital adapted Gaussian (4s4p3d), (5s5p4d) and (6s6p5d) valence primitive basis sets have been derived for calculating periodic bulk materials containing trivalent lanthanide ions modeled with relativistic energy-consistent 4f-in-core lanthanide pseudopotentials of the Stuttgart-Koeln variety. The calibration calculations of crystalline A-type Pm2O3 using different segmented contraction schemes (4s4p3d)/[2s2p2d], (4s4p3d)/[3s3p2d], (5s5p4d)/[2s2p2d], (5s5p4d)/[3s3p3d], (5s5p4d)/[4s4p3d], (6s6p5d)/[2s2p2d], (6s6p5d)/[3s3p3d] and (6s6p5d)/[4s4p4d] are discussed at both Hartree-Fock (HF) and density functional theory (DFT) levels for the investigation of basis set size effects. Applications to the geometry optimization of A-type Ln 2O3 (Ln = La-Pm) show a satisfactory agreement with experimental data using the lanthanide valence basis sets (6s6p5d)/[4s4p4d] and the standard set 6-311G* for oxygen. The corresponding augmented sets (8s7p6d)/[6s5p5d] with additional diffuse functions for describing neutral lanthanide atoms were applied to calculate atomic energies of free lanthanide atoms for the evaluation of cohesive energies for A-Ln2O3 within both conventional Kohn-Sham DFT and the a posteriori-HF correlation DFT schemes. © Springer-Verlag 2005.-
dc.languageeng-
dc.relation.ispartofTheoretical Chemistry Accounts-
dc.subjectCrystal orbital-
dc.subjectAb initio calculation-
dc.subjectLanthanide sesquioxide-
dc.subjectPseudopotential-
dc.subjectValence basis set-
dc.subjectCohesive energy-
dc.titleValence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations-
dc.typeArticle-
dc.description.natureLink_to_subscribed_fulltext-
dc.identifier.doi10.1007/s00214-005-0629-0-
dc.identifier.scopuseid_2-s2.0-18744392526-
dc.identifier.volume113-
dc.identifier.issue4-
dc.identifier.spage212-
dc.identifier.epage224-

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