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Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method
(2001-12)
Utiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da ...
The generator coordinate method in the unrestricted Hartree-Fock formalism
(WILEY-BLACKWELLMALDEN, 2013-08-02)
The generator coordinate method was implemented in the unrestricted Hartree-Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)
(Elsevier B.V., 2004-02-23)
Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then ...
Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)
(Elsevier B.V., 2003-08-01)
The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions ...
Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)
(Elsevier B.V., 2003-08-01)
The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions ...
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
(2003-04-25)
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of ...