All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations

作者：Jorge F E^*; Martins L S C; Franco M L

来源：Chemical Physics Letters, 2016, 643: 84-88.

DOI：10.1016/j.cplett.2015.11.013

Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. At the B3LYP level, the DZP-DKH atomic ionization energies and equilibrium bond lengths and atomization energies of the lanthanide trifluorides are evaluated and compared with benchmark theoretical and experimental data reported in the literature. In general, this compact size set shows to have a regular, efficient, and reliable performance. It can be particularly useful in molecular property calculations that require explicit treatment of the core electrons.

• 出版日期2016-1