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

[Davide Ceresoli]

Dear Prasenjit,
     you can do in both ways!

Best wishes,
     Davide


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