Calculation of NMR shielding tensors bas
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Georg Schreckenbach; Tom Ziegler
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Article
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1997
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John Wiley and Sons
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English
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This article deals with the calculation of the shielding tensor of nuclear magnetic ลฝ . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge ลฝ . including atomic orbitals GIAO is given.