[cclib-devel] Coreelectrons

[Noel O'B. <bao...@gm...>]

I've just been creating some coreelectrons tests, but I see that we do
need some more test files.

It's probably not possible to standardise the pseudopotential used
across all programs, but I think that we can at least use the same
molecule. Adam has already uploaded MoOCl4 for Gaussian, and Mo for
ADF. I'd prefer to go with MoOCl4 in general as it has at least 1 atom
with no pseudopotential, and at least 2 atoms with different
coreelectrons. I don't know if there's any need to recreate another
one for ADF, although it might be a good idea.

I note that the Gaussian file is LanL2 for Mo and Cl, and the ADF file
seems to magically have a frozen core (can you confirm this Adam, as
there doesn't seem to be any keywords for frozen core in the input
file?). I'm going to try to create something similar for GAMESS. BTW,
I don't think there's any need for the overlap matrix and
coefficients...I think we are testing these sufficiently already.

Regards,
   Noel