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Gaussian basis set of triple zeta quality for atoms Fr through Lr: Application in DFT calculations of molecular properties
*
,
Cesar Turczyn Campos
,
Igor Badke Ferreira
,
Francisco Elias Jorge
,
Lucas Sousa Carvalho Martins
,
Paulo Arnaldo Fantin
Published:
16 July 2018
by MDPI
in MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
congress USEDAT-04: USA-Europe Data Analysis Training Program Workshop, Cambridge, UK-Bilbao, Spain-Miami, USA, 2018
Abstract:
Segmented all-electron basis sets of valence triple zeta qualities plus polarization functions for the elements Fr to Lr 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, bond lengths and dissociation energies of a sample of diatomics are calculated for Fr, Ra and Ac. For the actinide monoxides, bond distances and dissociation energies are calculated with the B3LYP/ TZP-DKH procedure. 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.
Keywords: All-electron triple zeta basis sets; Non-relativistic and relativistic basis sets; B3LYP hybrid functional; Molecular property calculations
