Re: [cclib-devel] Coreelectrons

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

> 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 actually just ran MoOCl4 for my research using ADF. It's using a  
triple zeta with polarization, so if that's ok with you, I can upload  
those files today. If not, I can rerun them with a smaller basis set  
if you want.

> 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.

Without turning on relativistic effects, ADF only has basis functions  
with a frozen core for Mo, although I don't know if it chose the  
basis set with the 3d or 4p in the core. Also, I should point out in  
case you aren't aware: ADF doesn't use gaussian-type orbitals, but  
rather Slater-type orbitals.

Adam