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- W4285083221 abstract "The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory and coupled cluster singles, doubles, and perturbative triples with one- and two-component Hamiltonians. For the two-component calculations, relativistic effects were accounted for by utilizing a third-order Douglas-Kroll-Hess Hamiltonian. Spin-orbit coupling was addressed with the Breit-Pauli Hamiltonian within a multireference configuration interaction approach. The state averaged complete active space self-consistent field wavefunctions obtained for the spin-orbit coupling energies were used to assign the ground states of diatomics, and several diagnostics were used to ascertain the multireference character of the molecules." @default.
- W4285083221 created "2022-07-14" @default.
- W4285083221 creator A5004150314 @default.
- W4285083221 creator A5038139185 @default.
- W4285083221 creator A5058793147 @default.
- W4285083221 creator A5071497351 @default.
- W4285083221 creator A5075908039 @default.
- W4285083221 date "2022-07-12" @default.
- W4285083221 modified "2023-10-16" @default.
- W4285083221 title "<i>Ab initio</i> composite strategies and multireference approaches for lanthanide sulfides and selenides" @default.
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