[Wien] isomer shift

vandao at urisan.tche.br vandao at urisan.tche.br
Mon May 23 16:40:13 CEST 2011


I know, the problem is that using analysi I'm not finding the ROTxxx.
Where do I find the ROTxxxx?



>
>> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
>
> As this equation shows:
>
>>> IS=alpha(rho(Fe) - rho(Fe_reference).
>>> rho(): stands for the density at the nucleus
>
> the isomer shift is a difference. Hence, you cannot find it directly in
> the output. You need two calculations (two materials). The density at
> the nucleus is given by :RTOxxx.
>
> Stefaan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>




More information about the Wien mailing list