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The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities

1990; Springer Nature; Linguagem: Inglês

10.1007/978-3-642-75932-1_3

0170-5989

Werner Kutzelnigg, Ulrich Fleischer, Michael Schindler,

Protein Structure and Dynamics

In the first part, the theory of molecules in a magnetic field is reviewed with special attention to chemical shifts. The central role of the current density is pointed out. The gauge origin problem and its solution by means of the IGLO method is explained. Various methods for the calculation of chemical shifts are compared and the IGLO method is presented in detail both as far as computations and interpretation of the result are concerned.