| 10:55:06 AM PDT - Mon, Oct 30th 2017 |
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Dear all
Is NWChem able to calculate NMR spin-spin couplings with a relativistic Hamiltonian (ZORA or DKH)? I understand that it can do one or the other, but from the documentation and the info I found on the web, it is not clear to me if the two can be combined.
I know I could just try it, but I don't have access to an up-and-running installation of NWChem, so any advice would be greatly appreciated.
Thanks and best wishes
Hans
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