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

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: Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Capuzzi, P.
Formato: JOUR
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: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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