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All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules |
| C. S. Gomes1, F. E. Jorge1,2,†, and A. Canal Neto1 |
1 Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil;
2 Departamento de Física, Instituto de Ciências Exatas e Biológicas, Universidade Federal de Ouro Preto, Campus Universitário Morro do Cruzeiro, 35402-136 Ouro Preto, MG, Brazil |
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Abstract A segmented basis set of quadruple zeta valence quality plus polarization functions (QZP) for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian. This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately. Using the ZORA-CCSD(T)/QZP-ZORA theoretical model, atomic ionization energies and bond lengths, harmonic vibrational frequencies, and atomization energies of some molecules were calculated. The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties. For atomization energies, a similar observation emerges when considering spin-orbit couplings. With the augmented QZP-ZORA set, static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values. Performance evaluations of the ZORA and Douglas-Kroll-Hess Hamiltonians were made for each property studied.
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Received: 17 February 2024
Revised: 12 May 2024
Accepted manuscript online:
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PACS:
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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31.15.ap
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(Polarizabilities and other atomic and molecular properties)
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31.15.eg
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(Exchange-correlation functionals (in current density functional theory))
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Corresponding Authors:
F. E. Jorge
E-mail: francisco.jorge@ufes.br
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Cite this article:
C. S. Gomes, F. E. Jorge, and A. Canal Neto All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules 2024 Chin. Phys. B 33 083101
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