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Cálculos teóricos e computacionais de estrutura eletrônica
(Universidade Federal de Minas GeraisUFMG, 2018-07-17)
In the present dissertation, some methods used in electronic structure calculations are discussed together with examples of applications. In Chapter 1, we start with the Hartree-Fock-Roothaan method deducing the equations ...
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 ...
Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to Xe
(SpringerNew YorkEUA, 2006)
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 ...
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)
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 ...
New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
(Journal of Physics B: Atomic and Molecular Physics, 1980)
The modified Slater orbitals (MSO) basis set is utilised in calculation of the
electronic valence population and the electric dipole moments in AH and AB systems, A
and B being a second-row elements (from B to F). The ...