Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

作者：Kumar Chandan^*; Kjaergaard Thomas; Helgaker Trygve; Fliegl Heike

来源：Journal of Chemical Physics, 2016, 145(23): 234108.

DOI：10.1063/1.4972212

An atomic orbital density matrix based response formulation of the nuclei-selected approach of Beer, Kussmann, and Ochsenfeld [J. Chem. Phys. 134, 074102 (2011)] to calculate nuclear magnetic resonance (NMR) shielding tensors has been developed and implemented into LSDalton allowing for a simultaneous solution of the response equations, which significantly improves the performance. The response formulation to calculate nuclei-selected NMR shielding tensors can be used together with the density-fitting approximation that allows efficient calculation of Coulomb integrals. It is shown that using density-fitting does not lead to a significant loss in accuracy for both the nuclei-selected and the conventional ways to calculate NMR shielding constants and should thus be used for applications with LSDalton. Published by AIP Publishing.

• 出版日期2016-12-21