期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 110, 期 3, 页码 118-125出版社
SPRINGER
DOI: 10.1007/s00214-003-0464-0
关键词
density functional theory; coupled-cluster theory; lanthanides; lanthanide diatomics; relativistic effects
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.
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