Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides.

Autor:	S Almeida NM; Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, USA., Melin TRL; Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, USA., North SC; Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, USA., Welch BK; Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, USA., Wilson AK; Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, USA.
Jazyk:	angličtina
Zdroj:	The Journal of chemical physics [J Chem Phys] 2022 Jul 14; Vol. 157 (2), pp. 024105.
DOI:	10.1063/5.0094367
Abstrakt:	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.
Databáze:	MEDLINE
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