Determination of local spins by means of a spin-free treatment

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This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <Ŝ 2 > corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometr...

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Detalles Bibliográficos
Autores principales:	Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_15499618_v7_n11_p3560_Alcoba
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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