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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 ...
Multiplicity, Instability, and SCF Convergence Problems in Hartree???Fock Solutions
(International Journal of Quantum Chemistry, 2000)
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 ...
Theoretical studies of energy photoemission spectra (xps) of s an so2 adsorbed on ni clusters by hartree-fock method
(Revista Mexicana de Física, 2009)
A Simplified Route To Obtain The Hartree And Hartree-fock Equations [uma Forma Simplificada De Deduzir As Equações De Hartree E Hartree-fock]
(Sociedade Brasileira de Quimica, 2015)
Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
(International Journal of Quantum Chemistry, 2000)
We present a study of the instability and convergence of Hartree–Fock
(HF) ab initio solutions for the diatomic systems H2, LiH,CH, C2, andN2. In our study, we
consider real molecular orbitals (MOs) and analyze the classes ...
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
(Elsevier Academic Press Inc., 2018-01)
In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points ...