Coupled cluster approach, shielding calculations

Gauss has derived shielding theory with electron correlated calculations in the Moller-Plesset expansion (43,44) and also in the coupled cluster approach (45). He has provided benchmark calculations on a set of small molecules shown in Tables II and III at the CCSD(T) level (46). 

A. Ligabue, S. P. A. Sauer, P. Lazzeretti, Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. 11. Density-functional and coupled cluster theory, J. Chem. Phys. 126 (2007) 154111. 

Relativistic calculations of NMR properties of RgH ion (where Rg = Ne, Ar, Kr, Xe), Pt shielding in platinum complexes, and Pb shielding in solid ionic lead(II) halides have been reported in this review period. For the Rg nucleus in the RgH ions, the following methods were used and results compared with each other non-relativistic uncorrelated method (HF), relativistic uncorrelated methods, four component Dirac Hartree-Fock method (DHF) and two-component zeroth order regular approach (ZORA), non-relativistic correlated methods using second order polarization propagator approach SOPPA(CCSD), SOPPA(MP2), respectively coupled cluster singles and doubles or second order Moller-Plesset, and... 

---