Integral Equations Of The Generator Coordinate Hartree Fock Method
Mostrando 1-2 de 2 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. 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