Re: [cclib-devel] Coreelectrons

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

On 22/02/07, Adam Tenderholt <a-t...@st...> wrote:
> > 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.

Well, that'd be great. Could you leave out the population analysis
section to keep things small.

> > 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.
OK, just to check.

> Adam
>
>