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Calculations of NMR shielding constants by uncoupled density functional theory

✍ Scribed by V.G. Malkin; O.L. Malkina; D.R. Salahub

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 583 KB
Volume: 204
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85608-q

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✦ Synopsis

Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc much less time-consuming than analogous Hartree-Fock calculations. For the most part the results are in good agreement with those of the coupled Hartree-Fock IGLO (individual gauge for localized orbitals) method and with experimental data.

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