Localized orbital/local origin chemical shifts

A DFT-based third order perturbation theory approach includes the FC term by FPT. Based on the perturbed nonrelativistic Kohn-Sham orbitals spin polarized by the FC operator, a sum over states treatment (SOS-DFPT) calculates the spin orbit corrections (35-37). This approach, in contrast to that of Nakatsuji et al., includes both electron correlation and local origins in the calculations of spin orbit effects on chemical shifts. In contrast to these approaches that employed the finite perturbation method the SO corrections to NMR properties can be calculated analytically from... 

LORG (localized orbital-local origin) technique for removing dependence on the coordinate system when computing NMR chemical shifts LSDA (local spin-density approximation) approximation used in more approximate DFT methods for open-shell systems LSER (linear solvent energy relationships) method for computing solvation energy... 

Combariza et al.122 calculated the 33S shielding tensor by the ab initio LORG (localized orbital local origin) method in the following oxothiomolybdates MoSO, Mot+O, MoS2 and M0S4-. An excellent correlation between calculated and experimental chemical shifts has been found with all the basis sets used ... 

Atoms in Molecules Electron Transfer Calculations Electronic Wavefunctions Analysis Hyperconjugation Intermolecular Interactions by Perturbation Theory Localized MO SCF Methods Natural Orbitals NMR Chemical Shift Computation Ab Initio Rotational Barriers Barrier Origins Valence Bond Curve Crossing Models. 

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... 

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