The rohf extension of the statistical population analysis of electron and spin densities

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In this work we use once again the first-order reduced density operator formalism to derive the statistical population analysis for rohf wavefunctions, along the same lines as we have done before for other types of wavefunctions. In this way we find a partition of the electron density and a partitio...

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Detalles Bibliográficos
Autores principales: Medrano, J.A., Bochicchio, R.C., Das, S.G.
Formato: JOUR
Materias:
Ab initio
Density operators
First-order
Numerical example
Population analysis
Semi-empirical
Spin densities
Physics
Population statistics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09534075_v26_n5_p827_Medrano
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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