Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method

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The MNDO wavefunction is used to calculate the Fermi contact term of nuclear spin-spin coupling constants. Owing to the presence of non-singlet unrestricted Hartree-Fock instabilities of the wavefunction, convergence problems arise in a rather large set of molecules, especially those containing π mo...

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Detalles Bibliográficos
Autores principales:	Scuseria, G.E., Engelmann, A.R., Contreras, R.H.
Formato:	JOUR
Materias:	MNDO NMR spin-spin coupling constants UHF instabilities
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00405744_v61_n1_p49_Scuseria
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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