The generator coordinate Hartree–Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

2005 ◽  
Vol 716 (1-3) ◽  
pp. 89-92
Author(s):  
Oswaldo Treu Filho ◽  
José Ciríaco Pinheiro ◽  
Rogério Toshiaki Kondo
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate

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...

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

2011 ◽  
Vol 115 (18) ◽  
pp. 8876-8885 ◽  
Author(s):  
Raffaella Demichelis ◽  
Yves Noël ◽  
Philippe D’Arco ◽  
Michel Rérat ◽  
Claudio M. Zicovich-Wilson ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Gaussian Basis Sets

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.

scholarly journals Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

2001 ◽  
Vol 73 (4) ◽  
pp. 511-517 ◽  
Author(s):  
EUSTÁQUIO V. R. DE CASTRO ◽  
FRANCISCO E. JORGE
Keyword(s):  
Total Energy ◽  
Wave Functions ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique

The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.

scholarly journals AB INITIO STUDY ON OPTIMIZATION OF BISPHENOL A AND PHOSGENE TO MANUFACTURE POLYCARBONATE

2020 ◽  
Vol 20 (4) ◽  
pp. 995-998
Author(s):  
BAHTIYAR A. MAMEDOV ◽  
ELIF SOMUNCU ◽  
EBRU KARATAS
Keyword(s):  
Experimental Data ◽  
Bisphenol A ◽  
Ab Initio ◽  
Ground State ◽  
Optimization Method ◽  
Geometric Optimization ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Design Materials

Geometric optimization is played an important to manufacture and design materials in many implementations. Therefore the choice of optimization method is of considerable significance to easily solve the problems. In this work, the ground state geometries for bisphenol A and phosgene that manufacture polycarbonate have been optimized using the Hartree-Fock method with different basis sets. The optimization results for bisphenol A and phosgene are compared with theoretical and experimental data. The obtained optimizations results have been shown that our data are in agreement with the literature and experimental data.

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