Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model

2006 ◽  
Vol 106 (13) ◽  
pp. 2790-2803 ◽  
Author(s):  
Luiz Guilherme M. De Macedo ◽  
Roberto L. A. Haiduke ◽  
Moacyr Comar ◽  
Albérico B. F. Da Silva
Keyword(s):  
Closed Shell ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Uniform Sphere

Reliable Gaussian basis sets for closed-shell atoms

1987 ◽  
Vol 8 (2) ◽  
pp. 117-131 ◽  
Author(s):  
El?bieta Radzio ◽  
Jan Andzelm
Keyword(s):  
Closed Shell ◽  
Basis Sets ◽  
Gaussian Basis Sets

Highly accurate relativistic gaussian basis sets for closed-shell atoms from He through to No

2000 ◽  
Vol 326 (5-6) ◽  
pp. 501-508 ◽  
Author(s):  
A. Canal Neto ◽  
P.R. Librelon ◽  
F.E. Jorge
Keyword(s):  
Closed Shell ◽  
Basis Sets ◽  
Gaussian Basis Sets

New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method

2005 ◽  
Vol 103 (5) ◽  
pp. 523-528 ◽  
Author(s):  
L. G. M. De Macedo ◽  
N. H. Morgon ◽  
R. L. A. Haiduke ◽  
R. C. Barbosa ◽  
A. B. F. Da Silva
Keyword(s):  
Closed Shell ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Generator Coordinate

The generator coordinate Dirac–Fock method applied to beryllium-like atomic species

1996 ◽  
Vol 74 (9) ◽  
pp. 1748-1752 ◽  
Author(s):  
F.E. Jorge ◽  
A.B.F. Da Silva
Keyword(s):  
Finite Difference ◽  
Closed Shell ◽  
Basis Sets ◽  
Coulomb Energy ◽  
Gaussian Basis Sets ◽  
Atomic Systems ◽  
Generator Coordinate ◽  
Atomic Species ◽  
Gaussian Type Function ◽  
Better Than

The recently formulated generator coordinate Dirac–Fock method for relativistic closed-shell atoms is applied to the Be atom and Be-like ions Ne6+, Ar14+, and Sn46+ in order to assess its efficacy for light atomic systems. The Dirac–Fock equations are integrated numerically in the generator coordinate Dirac–Fock method so as to generate Gaussian basis sets for the atomic species under study. The results obtained with the application of the generator coordinate Dirac–Fock method in this work for Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for Be-like ions are in excellent agreement with Declaux's benchmark numerical calculations, and are better than the Dirac–Fock–Coulomb and Dirac–Fock–Breit energies obtained with even-tempered Gaussian-type function calculations. For the Be atom, the Dirac–Fock–Coulomb energy result obtained with the generator coordinate Dirac–Fock method is lower than the corresponding value obtained with the Declaux's numerical finite-difference program. Key words: Dirac–Fock–Coulomb energy, Dirac–Fock–Breit energy, Gaussian basis sets, generator coordinate Dirac–Fock method.

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