[cclib-devel] pseudopotentials

[Adam T. <a-t...@st...>]

Right now, psuedopotential information isn't parsed by cclib. I can  
see this info being useful if things like mulliken charges were to be  
accurately implemented because we can't rely simply on the atomic  
number to get the number of electrons---if I'm not mistaken, there  
are no all-electron basis functions for second- and third- row  
transition metals in Gaussian.

I propose we add an attribute, say coreelectrons or pseudopotentials,  
which is a list that contains the number of electrons in the frozen  
core which uses the same ordering as atomnos.

Comments? Suggestions?

Adam