Spin Component-Scaled Second-Order Møller−Plesset Perturbation Theory for Calculating NMR Shieldings

J. Chem. Theory Comput., 2014, DOI: 10.1021/ct5007295, 11 (1), pp 37–44 published on 22.12.2014
J. Chem. Theory Comput., online article
Spin component-scaled and scaled opposite-spin second-order Møller–Plesset perturbation approaches (SCS-MP2 and SOS-MP2) are introduced for calculating NMR chemical shifts in analogy to the well-established scaled approaches for MP2 energies. Gauge-including atomic orbitals (GIAO) are employed throughout this work. The GIAO-SCS-MP2 and GIAO-SOS-MP2 methods typically show superior performance to nonscaled MP2 and are closer to the coupled-cluster singles doubles perturbative triples (CCSD(T))/cc-pVQZ reference values. In addition, the pragmatic use of mixed basis sets for the Hartree–Fock and the correlated part of NMR chemical shift calculations is shown to be beneficial.  

TU München
Helmholtz München
MPI of Neurobiology
MPI of Biochemistry