Calculations of NMR shielding constants by uncoupled density functional theory

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 deMon. The approaches presented are...

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Bibliographic Details
Published in:Chemical physics letters 1993-03, Vol.204 (1-2), p.80-86
Main Authors: Malkin, V.G., Malkina, O.L., Salahub, D.R.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Effects of atomic and molecular interactions on electronic structure
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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Summary: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 deMon. The approaches presented are 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)85608-Q