Hansen, AE
1990
A Comparison of the IGLO and LORG Methods for the Calculation of Nuclear Magnetic Shieldings
Facelli, J.C.; Grant, D.M.; Bouman, T.D. and Hansen, A.E.
Journal of Computational Chemistry, 11 (32), 1990. Funded by National Institutes of Health, US Department of Energy, National Science Foundation and the Carlsberg Foundation.
The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes.
Hansen, AE
1990
A Comparison of the IGLO and LORG Methods for the Calculation of Nuclear Magnetic Shieldings
Facelli, J.C.; Grant, D.M.; Bouman, T.D. and Hansen, A.E.
Journal of Computational Chemistry, 11 (32), 1990. Funded by National Institutes of Health, US Department of Energy, National Science Foundation and the Carlsberg Foundation.
The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes.