Tecmer P Gomes AS Knecht S Visscher L 2014 We present a study of the electronic structure of the [UO2](+), [UO2](2 +), [UO2](3 +), NUO, [NUO](+), [NUO](2 +), [NUN](-), NUN, and [NUN](+) molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity). application/pdf https://sonar.ch/global/documents/143406 eng info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4891801 info:eu-repo/semantics/altIdentifier/pmid/25084873 info:eu-repo/semantics/openAccess The Journal of chemical physics. - 2014 Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes. http://purl.org/coar/resource_type/c_6501