All-electron triple zeta basis sets for the actinides

Publication date: Available online 17 May 2018 Source:Computational and Theoretical Chemistry Author(s): A.Z. de Oliveira, C.T. Campos, F.E. Jorge, I.B. Ferreira, P.A. Fantin Non-relativistic and Douglas-Kroll-Hess (DKH) segmented all-electron basis sets of valence triple zeta quality plus polarization functions (TZP) for the actinides are developed. To describe accurately the properties that depend on a good description of the electrons far away from the nuclei, the corresponding augmented sets (ATZP and ATZP-DKH) are reported as well. For the actinide monoxides, bond distances, dissociation energies, natural charges and populations of the valence orbitals of the actinides, and bond indices are calculated with the B3LYP/TZP-DKH procedure. For Am and No, the B3LYP/ATZP-DKH static mean dipole polarizabilities are also computed. To assess the performance of these small size all-electron basis sets, comparison with theoretical and experimental data reported previously in the literature is done. These sets must be also helpful on calculations of properties involving simultaneously core and valence electrons. Graphical abstract

Source: Computational and Theoretical Chemistry - May 18, 2018 Category: Chemistry Source Type: research