Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations

2005 ◽  
Vol 102 (1) ◽  
pp. 1-7 ◽  
Author(s):  
L. G. M. De Macedo ◽  
R. C. Barbosa ◽  
A. B. F. da Silva
Keyword(s):  
1980 ◽  
Vol 18 (1) ◽  
pp. 65-71 ◽  
Author(s):  
Szczepan Roszak ◽  
Henryk Chojnacki
Keyword(s):  

1982 ◽  
Vol 77 (4) ◽  
pp. 1921-1929 ◽  
Author(s):  
Marvin E. Friedlander ◽  
James M. Howell ◽  
Grace Snyder

1975 ◽  
Vol 53 (24) ◽  
pp. 3747-3756 ◽  
Author(s):  
Roy E. Kari ◽  
Imre G.A Csizmadia

Equilibrium geometries and energies are obtained for SHn (n = 0, 1, 2, 3) neutral and charged species by the Roothaan LCAO–MO–SCF method. A large gaussian basis set including d and p polarization functions was employed. The calculated ionization potentials, electron, proton, hydrogen, and hydride affinities are discussed as well as compared with similar previously calculated properties for OHn (n = 0, 1, 2, 3) species.


1992 ◽  
Vol 70 (6) ◽  
pp. 1822-1826 ◽  
Author(s):  
G. L. Malli ◽  
A. B. F. Da Silva ◽  
Yasuyuki Ishikawa

Matrix Dirac–Fock–Coulomb and Dirac–Fock–Breit self-consistent field calculations are performed for a number of neutral atoms. He (Z = 2) through Xe (Z = 54), using the universal Gaussian basis set (18s, 12p, 11d) reported recently by Da Silva etal. The total Dirac–Fock–Coulomb, the Dirac–Fock–Breit, and the Breit interaction energies calculated with this universal Gaussian basis set are in good agreement with the corresponding values obtained by using an extensive well-tempered Gaussian basis set for the He through Ca (Z = 20) atoms. Although this universal Gaussian basis set is inadequate for the calculation of total Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for the Kr, Sr, and Xe atoms, the Breit interaction energies calculated with this basis for these three atoms are in very good agreement with the corresponding Breit interaction energies obtained by using the extensive well-tempered Gaussian basis sets. Work is in progress to generate a more extensive and energetically better universal Gaussian basis set for He through Xe for its use in non-relativistic Hartree–Fock as well as Dirac–Fock self-consistent field calculations on polyatomics involving heavy atoms.


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