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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130129/0c2ad8d0/attachment.html
