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

[Prasenjit Ghosh]

Dear Davide,

Thanks a lot for the clarification.

With regards,

Prasenjit


On 29 January 2013 18:34, Davide Ceresoli <davide.ceresoli at istm.cnr.it>wrote:

> 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
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