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2024 Volume 33 Issue 8

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C. S. Gomes1, F. E. Jorge1, 2, †, and A. Canal Neto1. 2024: All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules, Chinese Physics B, 33(8): 083101. doi: 10.1088/1674-1056/ad4bbe

Citation:

C. S. Gomes¹, F. E. Jorge^{1, 2, †}, and A. Canal Neto¹. 2024: All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules, Chinese Physics B, 33(8): 083101. doi: 10.1088/1674-1056/ad4bbe

All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

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

Received Date: 17/02/2024
Accepted Date: 12/05/2024

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.
- QZP-ZORA and AQZP-ZORA basis sets,
- elements from H to Xe,
- CCSD(T) method,
- atomic and molecular properties

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All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

Received Date: 17/02/2024
Accepted Date: 12/05/2024

Key words:

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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