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Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium
(Springer, 2011-07-01)
In a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO(3). In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible ...
Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium
(Springer, 2011-07-01)
In a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO(3). In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible ...
Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion
(Elsevier B.V., 2004-01-23)
Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), ...
Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion
(Elsevier B.V., 2004-01-23)
Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), ...