Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set

2001 ◽  
Vol 106 (5) ◽  
pp. 319-328 ◽  
Author(s):  
Sándor Kristyán ◽  
Adrienn Ruzsinszky ◽  
Gábor I. Csonka
Keyword(s):  
Total Energy ◽  
Basis Set ◽  
Rapid Estimation ◽  
Hartree Fock

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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