Shielding calculations: GIAO methods

by Magyarfalvi, Gábor; Wolinski, Krzysztof; Hinton, James F.; Pulay, Peter

A review. We review shielding calcn. using GIAO methods. The gauge-including AO (GIAO) method is a quantum mech. technique for the calcn. of magnetic properties of chem. systems. It is one of the main methods to solve the so-called gauge problem. In recent years shielding calcn. results were dominated by the GIAO method. One excellent application of the GIAO method was the calcn. of chem. shifts for proteins used to analyze the secondary and tertiary structure of proteins and to probe protein electrostatics.

Book
Encyclopedia of Nuclear Magnetic Resonance
Year
2012
Start Page
4412
URL
http://onlinelibrary.wiley.com/doi/10.1002/9780470034590.emrstm0501.pub2/abstract
ISBN/ISSN
9780470034590
DOI
10.1002/9780470034590.emrstm0501.pub2