Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties |
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Authors: | GG Camiletti A Canal Neto FE Jorge SF Machado |
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Institution: | aDepartamento de Física, Universidade Federal do Espírito Santo, 29060-900 Vitória, ES, Brazil |
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Abstract: | Augmented Gaussian basis sets of double and triple zeta valence qualities plus polarization functions for the atoms K and from Sc to Kr are presented. They were generated from the all-electron unaugmented sets by addition of diffuse functions (s, p, d, f, and g symmetries) that were optimized for the anion ground states. From these sets, Hartree–Fock, second-order Møller–Plesset perturbation theory, and density functional theory electric dipole moment and dipole polarizability calculations for a sample of molecules were carried out. Comparison with theoretical and experimental values available in the literature was done. |
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Keywords: | Augmented Gaussian basis sets HF MP2 DFT approaches K and Sc– Kr elements Electric properties |
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