| 9:52:34 AM PDT - Tue, Jul 10th 2018 |
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Hello! I am attempting to simulate proton spin-spin coupling constants for a variety of molecules. A growing body of literature suggests that it's only necessary to calculate the Fermi contact terms to get an accurate estimate of J-coupling, and that this can be considerably faster. Indeed, Gaussian16 provides a "FCOnly" command -- is there anything equivalent in NWChem?
Thanks!
...Eric
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