Gauge included atomic orbitals

Rauhut, G., Puyear, S., Wolinski, K., Pulay, P., 1996, Comparison of NMR Shielding Calculated from Hartree-Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals , J. Phys. Chem., 100,... 

Schreckenbach, G., Ziegler, T., 1997b, Calculation of the g-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory , J. Phys. Chem. A, 101, 3388. 

Recently, ab initio shielding calculations based on well-established theories, IGLO (individual gauge for localized orbitals)9, GIAO (gauge including atomic orbital)10 and LORG... 

The 13C chemical shift contour map for the Cp carbon of the L-alanine residue in peptides and polypeptides was made as a function of the dihedral angles(, W) by using the experimental data. Also, the corresponding calculated map was made by using the ab initio coupled Hartree-Fock method with the gauge included atomic orbitals(GIAO-CHF). From these results, it was found that the calculated map explains the chemical shift behavior of the a-helix and p-sheet forms in poly(L-alanine) and some proteins. This suggests that the calculated map is applicable to the structural analysis of proteins with complicated structure. 

GIAO/DFT gauge including atomic orbitals/density function theory... 

Y. Ruiz-Morales, G. Schreckenbach, and T. Ziegler, J. Phys. Chem., 100, 3359 (1996). Theoretical Study of 13C and 170 NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals. 

The gauge origin dependence of this term, arising from the angular momentum 1 (i) of the ith electron, can be effectively treated by the so-called Gauge Including Atomic Orbital (GIAO) approach [21,22],... 

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