[Pw_forum] nmr chemical shift

[Carlo Nervi]

The best approach is to compute the NMR parameters of a standard substance
thet Solid State NMR people are using. That depend on the nuclei you are
investigating. For example hexametilbenzene.
Once you have the absolute shielding of the reference it is easy to report
all the other chemical shifts.
HTH,
Carlo

2016-03-08 12:07 GMT+01:00 Tiana Davide <davide.tiana at epfl.ch>:

> Dear all,
>
>
> I am calculating some nmr spectra using Gipaw.
>
> Since I've never done for solid state (namely periodic bulk) I was
> wondering how can I calculate the chemical shift?
>
>  Is the reference still TMS?
>
> if yes do I need to somehow find the TMS crystal structure or can I simply
> run a single molecule TMS?
>
> if not how can I do it?
>
>
> Cheers
>
> Davide
>
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-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
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