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ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations.
Neto, Antônio Canal; de Oliveira, Amanda Z; Jorge, Francisco Elias; Camiletti, Giuseppi G.
Afiliação
  • Neto AC; Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil.
  • de Oliveira AZ; Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil.
  • Jorge FE; Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil. francisco.jorge@ufes.br.
  • Camiletti GG; Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil.
J Mol Model ; 27(8): 232, 2021 Jul 28.
Article em En | MEDLINE | ID: mdl-34319459
From the segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) for the elements from H to Xe, the zeroth-order regular approximation (ZORA) is used to generate a DZP-ZORA basis set, i.e., the contraction coefficients of the DZP set are re-optimized using the minimum ZORA energy criterion. To properly describe electrons distant from the nuclei, a diffuse function is added to each atomic symmetry (s, p, d, and f). The later basis set is designated as DZP-ZORA augmented. To test the effectiveness of the basis sets developed in this work, calculations of ionization energies and mean dipole polarizabilities of some elements are performed using the ZORA-CCSD(T) method. At the same level of theory, bond lengths, dissociation energies, and harmonic vibrational frequencies of some diatoms are also reported. Comparison with experimental data and recommended values available in the literature is made. Except for polarizability, scalar relativistic effects are estimated for the other properties. The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha