Radial distribution of the 6s to 8s all-electron valence orbitals of element 120 obtained from numerical MCDHF calculations for the ground state.
Summary of the core size, the number of configurations and J-levels as well as of the mean absolute errors of the term-energies Eterm, the valence energies Eval, and the nonrelativistic configurations Enrel for the optimization of the s-, p-, and d-projectors; all energies in cm−1.
Loss in total valence energy of ground, first and second excited states for the uncontracted one-component basis sets with respect to the HF limit (HF,uc), and for the contracted one-component basis sets compared to the primitive ones (CASSCF,c; CISD,c; CISD+Q,c). +Q: Davidson-corrected; Δ0x : difference between the errors of the ground state and the xth excited state; all values in eV.
Loss in total valence energy of ground, first and second excited states for the uncontracted two-component basis sets with respect to the HF limit (HF,uc), and for the contracted two-component basis sets compared to the primitive ones (CASSCF,c; CISD,c;). Δ0x : difference between the errors of the ground state and the xth ionic state; all values in eV.
Excitation energies for the elements 119 and 120 calculated with the FSCC method. All listed states have closed 7s 2 7 7 shells. AE(+B) denotes all-electron results including Breit contributions, PP(+QED) are pseudopotential results including Breit and QED contributions. Absolute deviations Δ = PP(+QED) − AE(+B); relative errors (%) are given in parentheses; QEDnum: QED contributions calculated with GRASP; Δcor = Δ + QEDnum: QED-corrected absolute deviations; Δnum: PP fitting error calculated with GRASP. All values in cm−1.
Bond distances r e (in Å) and force constants k e (in N m−1) for the monohydrides, monofluorides, monochlorides, and their cations of the elements 119 and 120 from PP calculations with contracted (c) and uncontracted (uc) basis sets in comparison to AE results obtained with the DC Hamiltonian. Absolute errors of PP results with respect to AE DC reference data are listed under Δ = PP − AE. % denotes the corresponding relative errors.
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