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Gauge-invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level

1995; American Institute of Physics; Volume: 102; Issue: 1 Linguagem: Inglês

10.1063/1.469397

1520-9032

Jürgen Gauß, John F. Stanton,

Inorganic Fluorides and Related Compounds

The gauge-including atomic orbital (GIAO) method for the gauge-invariant calculation of nuclear magnetic shielding constants has been implemented at the coupled-cluster singles and doubles (CCSD) level. A brief description of the theory and its computational requirements is provided. Finally, the GIAO–CCSD method is applied to calculate nuclear shielding constants of N2O with two different basis sets, the larger of which contains 153 contracted Gaussian functions.