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Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations

Campos, C.T. ; Jorge, F.E.

Molecular physics, 2013-01, Vol.111 (2), p.167-173 [Periódico revisado por pares]

Abingdon: Taylor & Francis Group

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Título:
Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations
Autor: Campos, C.T. ; Jorge, F.E.
Assuntos: ab initio methods ; atomic and molecular properties ; Atoms & subatomic particles ; Benchmarking ; Bonding ; Constants ; fourth-row elements ; Free energy ; Heat of formation ; Mathematical analysis ; Molecular physics ; NMR ; non-relativistic and relativistic calculations ; Nuclear magnetic resonance ; Parameter estimation ; Tetragonal zirconia polycrystals ; TZP and TZP-DKH basis sets
É parte de: Molecular physics, 2013-01, Vol.111 (2), p.167-173
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Descrição: Segmented all-electron contracted triple zeta valence plus polarization function (TZP) basis sets for the elements from Rb to Xe were constructed to be used in conjunction with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. This extends earlier work on segmented contracted TZ basis set for the atoms H-Kr. At the coupled cluster level of theory, ionization energy of some atoms as well as spectroscopic constants of a sample of diatomics were calculated and compared with benchmark theoretical values. One verifies that the benchmark bond length, dissociation energy, and harmonic vibrational frequency can be reproduced well with the TZP-DKZ set.
Editor: Abingdon: Taylor & Francis Group
Idioma: Inglês

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Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations

Campos, C.T. ; Jorge, F.E.

Abingdon: Taylor & Francis Group

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