Thanks Jacques! These are very informative.
The information for specific basis sets is helpful, I will try them.

Hi,

I have recently been running SOC calculations for materials with different types of relativistic basis sets for each element. For instance, NdI2, in which iodine has Stuttgart, but Neodymium only has Columbus based on the manual. Here are my two concerns:

1. Is running SOC with different relativistic basis sets for each element likely to produce reliable results?

2. In the CRYSTAL23 manual, page 91:
   "As for the Columbus and Stuttgart-Cologne ECP libraries, molecular basis sets are available online in clickable periodic tables at: http://people.clarkson.edu/~pchristi/reps.html"
   The link is not working. So far, I made the basis set manually from the paper. But it would be useful if users had access to it.

Btw, thanks for running the forum!