On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants

Calculations of the Fermi contact term of NMR couplings, JFC(MN), using a single FC perturbation within the Finite Perturbation Theory-DFT frameworks are only reliable if they do not depend either on a) the size of the perturbation, and b) whether the perturbation is placed at the site of the M or N...

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Guardado en:
Detalles Bibliográficos
Publicado: 2000
Materias:
Ab initio
DFT
Fermi contact
FPT
NMR couplings
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n2_p165_Peralta
http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n2_p165_Peralta
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v105_n2_p165_Peralta
record_format dspace
spelling paper:paper_1432881X_v105_n2_p165_Peralta2023-06-08T16:14:11Z On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants Ab initio DFT Fermi contact FPT NMR couplings Calculations of the Fermi contact term of NMR couplings, JFC(MN), using a single FC perturbation within the Finite Perturbation Theory-DFT frameworks are only reliable if they do not depend either on a) the size of the perturbation, and b) whether the perturbation is placed at the site of the M or N nucleus. In this short communication these two points are addressed by studying the 1JFC(MN) and 2JFC(MN) linear response behavior in a set of small molecules. It is shown how such a linearity depends on the size of the finite perturbation, the basis set employed, and the chosen nucleus site. The dependence of SCF convergence requirements on the size of the perturbation is also discussed. Calculations are carried out employing the B3LYP and B3PW91 hybrid functionals and results are compared with both state-of-the-art calculations and experimental values. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n2_p165_Peralta http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n2_p165_Peralta
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Ab initio
DFT
Fermi contact
FPT
NMR couplings
spellingShingle Ab initio
DFT
Fermi contact
FPT
NMR couplings
On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
topic_facet Ab initio
DFT
Fermi contact
FPT
NMR couplings
description Calculations of the Fermi contact term of NMR couplings, JFC(MN), using a single FC perturbation within the Finite Perturbation Theory-DFT frameworks are only reliable if they do not depend either on a) the size of the perturbation, and b) whether the perturbation is placed at the site of the M or N nucleus. In this short communication these two points are addressed by studying the 1JFC(MN) and 2JFC(MN) linear response behavior in a set of small molecules. It is shown how such a linearity depends on the size of the finite perturbation, the basis set employed, and the chosen nucleus site. The dependence of SCF convergence requirements on the size of the perturbation is also discussed. Calculations are carried out employing the B3LYP and B3PW91 hybrid functionals and results are compared with both state-of-the-art calculations and experimental values.
title On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
title_short On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
title_full On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
title_fullStr On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
title_full_unstemmed On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
title_sort on the convergence of fpt-dft calculations of the fermi contact contribution to nmr coupling constants
publishDate 2000
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n2_p165_Peralta
http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n2_p165_Peralta
_version_ 1768544148943536128

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