Universal Gaussian basis set for accurateab initio/PrelativisticDirac-Fockcalculations

Malli, Gulzari; Silva, Albérico Borges Ferreira da; Ishikawa, Yasuyuki

doi:10.1103/physreva.47.143

Cited by 184 publications

(64 citation statements)

References 33 publications

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“…Dependence of the calculated 1 J͑C,H͒ coupling in CH 4 with the number of additional tight functions added to the fully uncontracted ccpVTZ basis set. but starting from the universal Gaussian basis set developed by Malli et al, 39 which consists in a fully uncontracted ͑22s18p12d͒ basis set. In Figs.…”

Section: Benchmark Resultsmentioning

confidence: 99%

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

Melo

Azúa

Peralta

et al. 2005

The Journal of Chemical Physics

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Articles you may be interested inTheoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes J. Chem. Phys. 140, 144303 (2014) We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides CH 4 , SiH 4 , GeH 4 , and SnH 4 . Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better reproduces the available experimental data.

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Section: Benchmark Resultsmentioning

confidence: 99%

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

Melo

Azúa

Peralta

et al. 2005

The Journal of Chemical Physics

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“…All-electron single-and multireference correlated calculations on the UO 2 molecule were carried out utilizing a locally modified version of the DIRAC04 program. 46 We considered two types of basis sets, the universal basis set ͑UBS͒ of Malli et al, 47 consisting of 37s32p24d21f12g10h9i uncontracted Gaussians, which provides nearly basis-set-free results in the atomic case, and the more economical 33s29p21d15f3g1h even-tempered basis set provided by Faegri. 48 The difference between the atomic results calculated in both sets gives an indication of basis set incompleteness errors, this was furthermore checked by adding additional diffuse functions to the Faegri basis in some of the molecular calculations.…”

Section: Methodsmentioning

confidence: 99%

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

Infante

Eliav

Vilkas

et al. 2007

The Journal of Chemical Physics

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137

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The ground and excited states of the UO 2 molecule have been studied using a Dirac-Coulomb intermediate Hamiltonian Fock-space coupled cluster approach ͑DC-IHFSCC͒. This method is unique in describing dynamic and nondynamic correlation energies at relatively low computational cost. Spin-orbit coupling effects have been fully included by utilizing the four-component Dirac-Coulomb Hamiltonian from the outset. Complementary calculations on the ionized systems UO 2 + and UO 2 2+ as well as on the ions U 4+ and U 5+ were performed to assess the accuracy of this method. The latter calculations improve upon previously published theoretical work. Our calculations confirm the assignment of the ground state of the UO 2 molecule as a 3 ⌽ 2u state that arises from the 5f 1 7s 1 configuration. The first state from the 5f 2 configuration is found above 10 000 cm −1 , whereas the first state from the 5f 1 6d 1 configuration is found at 5 047 cm −1 .

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“…The basis sets employed in the calculations are specially developed for relativistic methods [12,13], and we extend them by adding diffuse and high angular momentum functions until convergence with respect to the calculated properties is reached.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Atomic properties of elements 114 and 118 and their adsorption on inert surfaces

Borschevsky

Pershina

Eliav

et al. 2012

EPJ Web of Conferences

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Abstract. We present fully relativistic coupled cluster calculations of ionization potentials, electron affinities, and polarizabilities of superheavy elements 114 and 118, along with their lighter homologues, lead and radon. The combination of the 4-component Dirac Hamiltonian with the state of the art coupled cluster approach allows us to achieve very good agreement with experimental values for the lighter elements; similar precision can be expected for our predictions for the superheavy atoms. The trends in the atomic properties are discussed, demonstrating the strong relativistic effects. Using the calculated atomic properties, adsorption enthalpies of the superheavy atoms on inert surfaces are estimated and shown to be rather low for both elements.

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Universal Gaussian basis set for accurateab initio/PrelativisticDirac-Fockcalculations

Cited by 184 publications

References 33 publications

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

Atomic properties of elements 114 and 118 and their adsorption on inert surfaces

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