Generator Coordinate Hartree Fock Method
Mostrando 1-5 de 5 artigos, teses e dissertações.
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1. Estudo de um formalismo para discretizar eficientemente as equações integrais do Método da Coordenada Geradora Hartree-Fock / The study of a formalism to discretize efficiently the integral equations of the generator coordinate Hartree-Fock method
The search for high quality basis set is made by several groups since the quality of the basis sets is a very important factor to obtain accurate results for atomic and molecular properties. The basis sets used in this work are designed by using the polynomial Generate Coordinate Method and were constructed with the aim to improve the flexibility of a basis
Publicado em: 2009
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2. Aplicação de uma nova proposta de discretização das equações Griffin-Wheeler-Hartree-Fock na geração de bases Gaussianas para cálculos de átomos e moléculas / Aplication of a new proposal for the discretization of the Griffin-Wheeler-Hartree-Fock equations in the generation of Gaussian leases for atomic and molecular calculations
The ongoing evolution of computers has led to several changes in the way of doing science, to create a multitude of new options for solving scientific problems. The implementation of computational methods allowed the theoretical treatment of large systems, complex and different areas of science. One area of particular focus and chemistry of molecules, now ca
Publicado em: 2009
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3. Accurate Gaussian basis sets for the ground state of the CS molecule
Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mphiller-Plesset (MP2) level, correlation and dissocia
Brazilian Journal of Physics. Publicado em: 2005-12
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4. Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method
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 técnica de discretização integral. Comparam-se as funções de ondas geradas neste trabalho com as funções de ondas Roothaan-Hart
Anais da Academia Brasileira de Ciências. Publicado em: 2001-12
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5. Desenvolvimento de funções de base GTO : aplicação de metodo da coordenada geradora atraves da tecnica de discretização integral otimizada
A systematic approach to obtaining GTO basis sets from atomic calculations at the Hartree-Fock leveI, employing the principIes of the Generator Coordinate Method (GCM) and the Optimized Integral Discretization technique (OID) is proposed. The discussion is centered on the formulation of a finite discretized space of GTO functions. Special attention is paid t
Publicado em: 1992