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...
Guardado en:
| Publicado: |
2000
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| 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 |
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