[Pw_forum] alignment of computed NMR spectra wrt the experimental one

Davide Ceresoli davide.ceresoli at istm.cnr.it
Tue Jan 29 14:04:05 CET 2013

Dear Prasenjit,
     you can do in both ways!

Best wishes,

On 01/29/2013 01:01 PM, Prasenjit Ghosh wrote:
> Dear all,
> I had a query regarding comparison of the calculated NMR spectra with that of
> the experimental one. Is it okay to choose the reference value for the sigma
> such that one of the peaks of the calculated spectra is aligned with the
> experimental one or should one do calculations for some reference molecule and
> calculate the shift wrt. to that reference value.
> With regards,
> Prasenjit

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