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

Prasenjit Ghosh prasenjit.jnc at gmail.com
Tue Jan 29 13:01:23 CET 2013

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,

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