Calculating NMR Shielding with GIAO - Q-Chem Webinar 70

Explore the latest advancements in calculating nuclear magnetic resonance (NMR) shieldings using gauge-including atomic orbitals (GIAO) in this 43-minute webinar. Delve into a method-independent, fully numerical finite difference approach for NMR shielding calculations recently implemented in Q-Chem. Learn about the underlying theory, including new matrix elements, complex SCF and post-SCF calculations, and numerical derivatives. Discover proof-of-concept results with κ-regularized MP2 and MP2.X, showcasing significant improvements for 13C and 15N shieldings. Gain insights into the surprising performance of MP2.6 compared to CCSD for heavy nuclei. Follow practical demonstrations on using the new module in Q-Chem and get a glimpse of exciting ongoing developments in the field of computational chemistry.