Hi,

        I'm trying to get a better understanding of the VDD data I'm
getting from ADF. I'd like to perform some calculations for related
species, but I'm uncertain how to perform a calculation where I want to
remove a hydrogen atom from carbon but keep the molecule charge neutral by
supplying an extra electron. Would doing something like this require
creating a new .t12 file for such a carbon species, or is there an easier
way to handle this class of problem?

Thank you.

-Michael Enever
Received on 2005-01-14 20:46:47