Maurer Marina, Ochsenfeld Christian
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.
J Chem Theory Comput. 2015 Jan 13;11(1):37-44. doi: 10.1021/ct5007295.
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.
引入了自旋分量缩放和缩放反向自旋二阶莫勒-普莱塞特微扰方法（SCS-MP2和SOS-MP2），用于计算核磁共振化学位移，这类似于用于MP2能量的成熟缩放方法。在整个工作中采用了含规范原子轨道（GIAO）。GIAO-SCS-MP2和GIAO-SOS-MP2方法通常比未缩放的MP2表现更优，并且更接近耦合簇单双微扰三重态（CCSD(T)）/cc-pVQZ参考值。此外，还表明在哈特里-福克和核磁共振化学位移计算的相关部分实用地使用混合基组是有益的。
