NMR and chemical shifts in NWChem


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Hi,

Definitely. The procedure is exactly the same as you have already done for 1H and 13C. With regard to Pt, are you interested in the Pt shift or the chemical shift of some of the atoms in the ligand attached to the transition metal center ?
If you are interested in the Pt chemical shift, you will need to add relativistic corrections as this is a third row element.

Send me your molecule that you are interested in and I can give you more help.

Best,
-Niri

niri.govind@pnnl.gov