Calculations of Parameters of the NMR Spectroscopy

The accurate prediction of chemical shifts using computational methods is a powerful tool that can be applied to supplement experiments in several areas of chemistry. While, for example, the typical error of SCF 13C chemical shift calculations are about 5-10 ppm, correlated methods can be applied to reduce the error significantly. In a series of benchmark studies we have shown that it is possible to predict chemical shifts with high accuracy for a broad range of typical nuclei.

G. L. Stoychev, A. A. Auer, F. Neese, Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory, J. Chem. Theory Comput., 14, 9, 4756-4771, (2018).

K.-H. Boehm, K. Banert, A. A.  Auer, A. A.,Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings, Molecules, 19,4, 5301-5312, (2014).

A. A. Auer, J. Gauss, J. F. Stanton, Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants, J. Chem. Phys. 118, 10407, DOI: 10.1063/1.1574314, (2003).

A. A. Auer and J. Gauss, Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants, J. Chem. Phys. 115, 1619, DOI: 10.1063/1.1386698, (2001).

Current work is focused on the implementation of novel algorithms in the ORCA program package, the development of specialized basis sets, corrections for zero-point vibrations and applications in synthesis and materials science.

G. L. Stoychev, A. A. Auer, R. Izsák, F. Neese, Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals, J. Chem. Theory Comput., 14, 2, 619-637, (2018).

G. L. Stoychev, A. A. Auer, F. Neese, Automatic Generation of Auxiliary Basis Sets, J. Chem. Theory Comput., 13, 2, 554-562, (2017).