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Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach

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

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
798 KB
Volume
204
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new approach for NMR shielding constant calculations in the framework of coupled density functional theory (DPT) with individual gauges for localized orbitals is presented. A new model is suggested for an exchange-correlation potential response linear with respect to an external magnetic field suitable for practical applications in the framework of DFI. The calculations were carried out using a modified version of the deMon program. The results are in good agreement with those of the best coupled Hartree-Fock approaches taking into account electron correlation effects.

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