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.ti...@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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi carlo.ne...@unito.it Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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