Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment

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This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in thes...

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Detalles Bibliográficos
Autores principales: Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz, Capuzzi, Pablo
Publicado: 2016
Materias:
Eigenvalues and eigenfunctions
Electrons
Numerical methods
Quantum chemistry
Wave functions
Computational costs
Configuration interaction method
Configuration interactions
Excitation operators
Expectation values
N-electron wave function
Slater determinants
Spin contamination
Excited states
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v145_n1_p_Alcoba
http://hdl.handle.net/20.500.12110/paper_00219606_v145_n1_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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