Basis Set Convergence on Static Electric Dipole Polarizability Calculations of Alkali-Metal Clusters

Souza, Fábio A. L. de; Jorge, F.E.

doi:10.5935/0103-5053.20130171

Cited by 5 publications

(7 citation statements)

References 2 publications

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“…A final remark to emphasize that tensorial properties are often extrapolated 51 with the laws appropriate for energies. In the case of the polarizability, we have shown above that this could only be correct if the CBS extrapolation rule for the Hartree−Fock and correlation contributions followed the same inverse power law.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

2015

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A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassigning the basis hierarchical numbers and using the unified singlet- and triplet-pair extrapolation scheme is here utilized to extrapolate tensorial properties, with specific use for the polarizabilities of eight molecules whose raw values are obtained with second-order Møller-Plesset perturbation theory and coupled-cluster singles and doubles excitation methods, both without and with inclusion of the perturbative triples correction. Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably reinforces our previous finding that there is no good reason to exclude double-ζ results in extrapolations, especially if the basis is calibrated to comply with the theoretical model.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

2015

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“…Therefore, we have performed our calculations with (ADZP-DKH) and without (ADZP) second order Douglas–Kroll–Hess − (DKH) relativistic corrections. The ADZP and ADZP-DKH basis sets have shown good performance in the ab initio and DFT calculations when transition metal atoms are present ,,− in the molecule. Furthermore, the B3PW91 and M06 functionals were used in previous works with a good performance when applied in the electronic structure calculations of the metal clusters. − ,,, In order to better describe the clusters orbitals in the valence band, we have added one d function to the basis sets ADZP and ADZP-DKH for the Nb atom.…”

Section: Computational and Theoretical Detailsmentioning

confidence: 99%

Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

et al. 2017

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In this paper, an augmented all-electron double-ζ basis set is used in calculations of the structure and electronic properties of small niobium clusters. The B3PW91 and M06 DFT functionals with and without second order Douglas-Kroll-Hess (DKH) scalar relativistic corrections are also utilized. Furthermore, an additional d Gaussian type function is introduced in the standard basis sets in order to improve the description of the clusters orbitals in the valence band. Our findings show that the extra d function is important to yield accurate results of electronic properties and, in addition, the DKH corrections can be relevant when the all-electron basis sets are used in the calculations. Our best results are obtained with the M06 functional together with the DKH second order corrections and with the extra d function added to the all-electron basis set.

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“…In contrast to the nickel and niobium metal clusters, the mean dipole polarizability variations of the copper, silver, and gold clusters [32][33][34] were verified, in general, to be significantly smaller than those of the lithium and sodium clusters. [35] For the iridium clusters, no theoretical or experimental results of electric polarizabilities have been reported to date in the literature. Therefore, it is currently only possible to carry out theoretical studies of these properties.…”

Section: Introductionmentioning

confidence: 99%

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

Jorge

Venâncio

2018

Chinese Phys. B

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At the second order Douglas-Kroll-Hess (DKH2) level, the B3PW91 functional in conjunction with the relativistic all-electron basis set of valence triple zeta quality plus polarization functions are employed to compute bond lengths, dissociation energies, vertical ionization potentials, and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the small iridium clusters (Ir n , n 8). These results are compared with the experimental and theoretical data available in the literature. Our results confirm the theoretical predictions made by Feng et al. about the catalytic activities of the Ir 4 and Ir 6 clusters. From the optimized geometries, DKH2 calculations of static electric mean dipole polarizabilities and polarizability anisotropies are also carried out. It is the first time that the polarizabilities of small iridium clusters have been studied. For n 4, the mean dipole polarizabilities per atom present an odd-even oscillatory behavior, whereas from Ir 5 to Ir 8 , they decrease with the cluster size increasing. The dependence of the polarizability anisotropy on the structure symmetry of the iridium cluster is verified.

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Basis Set Convergence on Static Electric Dipole Polarizability Calculations of Alkali-Metal Clusters

Cited by 5 publications

References 2 publications

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

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