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- Publisher Website: 10.1007/s00214-005-0629-0
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Article: Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
Title | Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations |
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Authors | |
Keywords | Crystal orbital Ab initio calculation Lanthanide sesquioxide Pseudopotential Valence basis set Cohesive energy |
Issue Date | 2005 |
Citation | Theoretical Chemistry Accounts, 2005, v. 113, n. 4, p. 212-224 How to Cite? |
Abstract | Crystal 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 Identifier | http://hdl.handle.net/10722/230737 |
ISSN | 2023 Impact Factor: 1.6 2023 SCImago Journal Rankings: 0.345 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Yang, J. | - |
dc.contributor.author | Dolg, M. | - |
dc.date.accessioned | 2016-09-01T06:06:41Z | - |
dc.date.available | 2016-09-01T06:06:41Z | - |
dc.date.issued | 2005 | - |
dc.identifier.citation | Theoretical Chemistry Accounts, 2005, v. 113, n. 4, p. 212-224 | - |
dc.identifier.issn | 1432-881X | - |
dc.identifier.uri | http://hdl.handle.net/10722/230737 | - |
dc.description.abstract | Crystal 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.language | eng | - |
dc.relation.ispartof | Theoretical Chemistry Accounts | - |
dc.subject | Crystal orbital | - |
dc.subject | Ab initio calculation | - |
dc.subject | Lanthanide sesquioxide | - |
dc.subject | Pseudopotential | - |
dc.subject | Valence basis set | - |
dc.subject | Cohesive energy | - |
dc.title | Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1007/s00214-005-0629-0 | - |
dc.identifier.scopus | eid_2-s2.0-18744392526 | - |
dc.identifier.volume | 113 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | 212 | - |
dc.identifier.epage | 224 | - |
dc.identifier.isi | WOS:000228895500003 | - |
dc.identifier.issnl | 1432-2234 | - |