Re: [cclib-devel] pseudopotentials

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

> There's no immediately obvious name that's quite short but still  
> makes sense. I considered valelectrons (i.e. valence electrons) but  
> that is probably just confusing as they are not just the valence  
> electrons. Coreelectrons seems better than pseudopotential in terms  
> of simplicity and less confusion. As well as this, we may, at a  
> future date, actually extract the form of the pseudopotential from  
> the file for calculating the electron density and it would be nice  
> to keep the pseudopotentials attribute free for that great day.

coreelectrons it is! It will be the number of electrons in the frozen  
core, ie. atomic number minus core electrons equals the number of  
electrons actually used for that atom.

> Can you suggest an example case that we could probably run for all  
> programs that would contain one or two heavy atoms with  
> pseudopotentials plus one/two light atoms? What's a very commonly  
> available pseudopotential?

I'm going to suggest [MoOCl4]2-, which is a singlet molecule. I'm  
most familiar with the CEP and LanL2 psuedopotentials, and associated  
basis sets (CEP-121G and LanL2DZ) which I use for Mo; there's lots of  
info on the Gaussian website about this stuff. ADF has it's own set  
of basis functions. I don't know about GAMESS or Jaguar.

Do we only want single point files to test? And do these files go in  
the basic* data subdirectories?

Adam