title: Spin component-scaled second-order Møller-Plesset perturbation theory for calculating NMR shieldings.
abstract: 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.
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 7, D-81377 Munich, Germany.|Center for Integrated Protein Science (CIPSM) at the Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Marina
authors.initials: M
authors.lastname: Maurer
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 7, D-81377 Munich, Germany.|Center for Integrated Protein Science (CIPSM) at the Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 5-13, D-81377 Munich, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards; D011789:Quantum Theory; D012015:Reference Standards