| 6:55:00 AM PDT - Fri, Aug 3rd 2018 |
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spin spin coupling
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Dear NWChem users
I have managed to compute spin spin couplings (and in good agreement with the experiment!) when the atom pair under investigation is H-H for several standard neutral organic molecules. Just an open shell calculation and using the spinspin keyword in the property section as described in Documentation :
SPINSPIN [<integer> number_of_pairs <integer> pair_list]
However, when i tried a C-H coupling instead the calculation always stops during the iterative solution of linear equations and with no error....
I know that C12, the most abundant, is not NMR active... so i define isotope C13 by specifying the keyword mass, followed by 13 after the line of the Cartesian coordinate of this Carbon atom under study.
Same outcome for C12 and C13. The calculation always stops during the itterative solution of linear equations and with no error....
Has anyone been able to run successfully a C-H coupling prediction of any standard organic neutral organic molecule? If so, please share the input how to do so.
Thank you very much in advance
Inaki
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