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Local gauge-origin methods

Figure 6.4. Overview over quantum chemical methods for electron-correlated calculation of NMR chemical diifts using local gauge-origin methods. Figure 6.4. Overview over quantum chemical methods for electron-correlated calculation of NMR chemical diifts using local gauge-origin methods.
The routine calculation of NMR chemical shifts " using quantum chemical methods has become possible since the introduction of local gauge-origin methods, " " which provide a solution to the gauge-origin problem within approximated schemes. In our formulation, we use gauge-including atomic orbitals... [Pg.61]

The basic computational method is that of coupled Hartree-Fock perturbation theory (14). At present we prefer the GIAO implementation mentioned above because of its computational efficiency and ease of use, but we have previously used a common gauge-origin method as implemented in the software SYSMO (15) as well as the random-phase approximation, localized orbital (RPA LORG) approach as implemented in the software RPAC (16). [Pg.306]

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See also in sourсe #XX -- [ Pg.61 ]



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