Journal
CHEMICAL PHYSICS LETTERS
Volume 334, Issue 4-6, Pages 396-402Publisher
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DOI: 10.1016/S0009-2614(00)01430-5
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The zeroth-order regular approximation (ZORA) to the Dirac Hamiltonian and the Douglas-Kroll-Hess Hamiltonian (DKH) in their scalar-relativistic formulation have been implemented in a density functional code. The two approaches are compared on the same footing, i.e., using the same exchange-correlation functionals, basis sets and grids for numerical integration. The monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr have been selected for a calibration study. Both methods yield very consistent results for bond lengths, binding energies and vibrational constants. Comparison is also made to experimental data as well as other relativistic all-electron and pseudopotential results. (C) 2001 Elsevier Science B.V. All rights reserved.
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