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Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

✍ Scribed by Ligabue, Andrea; Sauer, Stephan P. A.; Lazzeretti, Paolo


Book ID
121757471
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
309 KB
Volume
118
Category
Article
ISSN
0021-9606

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The continuous set of gauge transformations method (CSGT) for calculating magnetic susceptibilities and nuclear magnetic shieldings reported by Keith and Bader is analyzed. To avoid numerical integration, analytical expressions are obtained for direct computation of the magnetic properties, which ar