| 2:43:32 PM PST - Thu, Nov 12th 2015 |
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Hello,
I seem to recall many papers using NWChem for the calculation of relativistic NMR chemical shifts. I was wondering what methods are currently implemented for the calculation of magnetic shielding. Can Spin-orbit ZORA or DKH calculations be used for the calculations of magnetic shielding tensors? Thank you for your help.
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