Abstract
An implementation of the gauge independent atomic orbital (GIAO) method for the ab initio self-consistent-field calculation of nuclear magnetic resonance chemical shifts is described. Significant improvement in the efficiency of the GIAO method has been achieved using techniques borrowed from analytical derivative methods. This improved GIAO method has been used to calculate the individual tensor components of the magnetic shielding of 1H,13C, 15N, 19F, 29Si and 33S in a wide variety of molecules and molecular systems containing a relatively large number of heavy atoms. Very good agreement has been found between the theoretically determined magnetic shielding properties and those obtained experimentally.
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