The performance of density functional theory for LnF (Ln=Nd,Eu, Gd,Yb) and YbH |
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| Authors: | Hanne?Heiberg Email author" target="_blank">Odd?GropenEmail author Jon K?Laerdahl Ole?Swang Ulf?Wahlgren |
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| Institution: | (1) Department of Chemistry, University of Tromsø, 9037 Tromsø, Norway;(2) Department of Chemistry, University of Oslo, 1033, Blindern , 0315 Oslo, Norway;(3) Department of Hydrocarbon Process Chemistry, SINTEF Applied Chemistry, 124, Blindern , 0314 Oslo, Norway;(4) Department of Physics, Stockholm University, 106 91 Stockholm, Sweden |
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| Abstract: | Different density functional theory (DFT) functionals have been evaluated by studying geometries and bond strengths of YbH, YbF, EuF, GdF, and NdF and compared with accurate CCSD(T) results and, when available, experiment. The agreement between the CCSD(T) results and experiment, when available, is good. The agreement is also good between bond strengths calculated at the DFT level using relativistic effective core potentials and the CCSD(T) results. However, the all-electron ADF calculations systematically overestimate binding energies. The geometries obtained by both the all-electron and the effective-core-potential-based DFT calculations are generally in good agreement with the CCSD(T) results.Contribution to the Björn Roos Honorary Issue |
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| Keywords: | Density functional theory – Coupled-cluster theory – Lanthanides – Lanthanide diatomics – Relativistic effects |
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