Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

• Published in: Electronic structure Vol. 6; no. 2; pp. 27002 - 27026
• Main Authors: Laasner, Raul, Mandzhieva, Iuliia, Huhn, William P, Colell, Johannes, Yu, Victor Wen-zhe, Warren, Warren S, Theis, Thomas, Blum, Volker
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.06.2024
• Subjects: J-couplings; magnetizabilities; NMR shieldings; nuclear magnetic resonance

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J -couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of...