Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac

• Published in: Chemical physics letters 2017-05, Vol.675, p.1-5
• Main Authors: Campos, C.T., de Oliveira, A.Z., Ferreira, I.B., Jorge, F.E., Martins, L.S.C.
• Format: Article
• Language: English
• Subjects: Atomic and molecular property calculations; B3LYP hybrid functional; Fr, Ra, and Ac elements; Non-relativistic and relativistic basis sets
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2017.02.080

[Display omitted] •All-electron basis sets of valence double and triple zeta qualities are reported.•The sets are compact enough, but still accurate, to be competitive with ECP basis set.•B3LYP/ATZP-DKZ bond lengths, atomization energies, polarizabilities of some diatomics. Segmented all-electron basis sets of valence double and triple zeta qualities plus polarization functions for the elements Fr, Ra, and Ac are generated using non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. The sets are augmented with diffuse functions with the purpose to describe appropriately the electrons far from the nuclei. At the DKH-B3LYP level, first atomic ionization energies and bond lengths, dissociation energies, and polarizabilities of a sample of diatomics are calculated. Comparison with theoretical and experimental data available in the literature is carried out. It is verified that despite the small sizes of the basis sets, they are yet reliable.