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.

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl

2021 ◽  
Author(s):  
Amanda Ribeiro Guimaraes ◽  
Rugles César Barbosa ◽  
Ana Cristina Tello Mora ◽  
Aldineia Pereira da Silva ◽  
Júlia Maria Aragon Alves ◽  
...  
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Molecular Calculations

The polynomial Generator Coordinate Hartree-Fock Gaussian basis sets, pGCHF, for the atoms Na, Mg, Al, Si, P, S, and Cl were generated using the generator coordinate method based on polynomial...

scholarly journals Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity

2011 ◽  
Vol 2011 ◽  
pp. 1-5
Author(s):  
Raimundo Dirceu de Paula Ferreira ◽  
Marcos Antonio Barros dos Santos ◽  
Maycon da Silva Lobato ◽  
Jardel Pinto Barbosa ◽  
Marcio de Souza Farias ◽  
...  
Keyword(s):  
Total Energy ◽  
Piezoelectric Properties ◽  
Piezoelectric Effect ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Mechanical Study ◽  
Quantum Mechanical Study

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y (3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in Cs space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties.

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