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We describe an accurate and scalable implementation for the computation ofmolecular nuclear magnetic resonance shieldings, J-couplings, andmagnetizabilities within nonrelativistic semilocal density functional theory,based on numeric atom-centered orbital (NAO) basis sets. We compare theconvergence to the basis set limit for two established types of NAO basis sets,called NAO-VCC-nZ and FHI-aims-09, to several established Gaussian-type basissets. The basis set limit is reached faster for the NAO basis sets than forstandard correlation consistent Gaussian-type basis sets (cc-pVnZ, aug-cc-pVnZ,cc-pCVnZ, aug-cc-pCVnZ). For shieldings, the convergence properties andaccuracy of the NAO-VCC-nZ basis sets are similar to Jensen's polarizationconsistent (pc) basis sets optimized for shieldings (pcS-n). For J-couplings,we develop a new type of NAO basis set (NAO-J-n) by augmenting the NAO-VCC-nZbasis sets with tight s-functions from Jensen's pcJ-n basis sets, which areoptimized for J-couplings. We find the convergence of the NAO-J-n to be similarto the pcJ-n basis sets. Large scale applicability of the implementation isdemonstrated for shieldings and J-couplings in a system of over 1,000 atoms.

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