Theory and computation of nuclear shielding

Abstract

Coupled Cluster approach with singles and doubles and perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle and larger size molecules. Some calculations are additionally improved by inclusion of ro-vibrational (ZPVC), temperature (TC) or relativistic corrections to the results of non-relativistic computations. The progress in theoretical methodology and software will also be briefly mentioned.