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

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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Autores principales: Scuseria, Gustavo E., Engelmann, Alejandro R., Contreras, Rubén Horacio
Publicado: 1982
Materias:
MNDO
NMR spin-spin coupling constants
UHF instabilities
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v61_n1_p49_Scuseria
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
id paper:paper_00405744_v61_n1_p49_Scuseria
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spelling paper:paper_00405744_v61_n1_p49_Scuseria2023-06-08T15:04:31Z Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method Scuseria, Gustavo E. Engelmann, Alejandro R. Contreras, Rubén Horacio MNDO NMR spin-spin coupling constants UHF instabilities 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 molecular orbitals. A special technique to cope with this situation is presented. The MNDO π and σ transmitted components of the coupling constants in the ethylene molecule are also calculated and compared with those previously obtained with the INDO and INDO/S methods. © 1982 Springer-Verlag. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Engelmann, A.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1982 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v61_n1_p49_Scuseria http://hdl.handle.net/20.500.12110/paper_00405744_v61_n1_p49_Scuseria
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic MNDO
NMR spin-spin coupling constants
UHF instabilities
spellingShingle MNDO
NMR spin-spin coupling constants
UHF instabilities
Scuseria, Gustavo E.
Engelmann, Alejandro R.
Contreras, Rubén Horacio
Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
topic_facet MNDO
NMR spin-spin coupling constants
UHF instabilities
description 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 molecular orbitals. A special technique to cope with this situation is presented. The MNDO π and σ transmitted components of the coupling constants in the ethylene molecule are also calculated and compared with those previously obtained with the INDO and INDO/S methods. © 1982 Springer-Verlag.
author Scuseria, Gustavo E.
Engelmann, Alejandro R.
Contreras, Rubén Horacio
author_facet Scuseria, Gustavo E.
Engelmann, Alejandro R.
Contreras, Rubén Horacio
author_sort Scuseria, Gustavo E.
title Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_short Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_full Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_fullStr Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_full_unstemmed Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_sort unrestricted hartree-fock instabilities in nuclear spin-spin coupling calculations. the mndo method
publishDate 1982
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v61_n1_p49_Scuseria
http://hdl.handle.net/20.500.12110/paper_00405744_v61_n1_p49_Scuseria
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AT engelmannalejandror unrestrictedhartreefockinstabilitiesinnuclearspinspincouplingcalculationsthemndomethod
AT contrerasrubenhoracio unrestrictedhartreefockinstabilitiesinnuclearspinspincouplingcalculationsthemndomethod
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