> I don't know if one can trust eta from the PAC results ? In principle there is no objection. If it is a sufficiently clean experiment (good statistics, not too many different sites, sufficiently strong EFGs,...) then TDPAC can get eta with an error bar better than 0.1.
> > To what % agreemnet wrt experimental efg data, efg values from > > theoretical calculation can be accepted. Have a look at http://dx.doi.org/10.1021/acs.jpcc.6b06127 . The literature history is in this sentence on page 2: "A rule of thumb of 10−20% is sometimes quoted [18,19,21,24] yet the origin of this number is unclear and certainly not based on rigorous testing." and the detailed analysis for the error bar on the EFG for 111Cd in hcp-Cd is in the section 'error budget' on page 4. The resulting error bars are listed in the last column of Tab. 1. Stefaan _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
