[Wien] someric shift

[Stefaan Cottenier]

> I would like to know how to calculate the isomeric shift

It is the :RTO label in case.scf . Note that its value as such has no 
meaning, but the *difference* between two :RTO-values corresponds to the 
*difference* between experimental isomer shifts. This means you have to 
calculate :RTO for a few compounds with experimentally known isomer 
shifts, and fit those values to the experimental values. That gives you 
then a linear correlation which you can use to convert new :RTO-values 
to experimental isomer shifts.

See for instance P.E. Lippens, PRB 60 (1999) 4576.

Stefaan