[cclib-devel] Re: Prerelease branch

[Noel O'B. <no...@ca...>]

On Mon, 2006-05-22 at 10:28 -0700, Adam Tenderholt wrote:
> > (1) I've removed all mention of scfvalues and scftargets from the ADF
> > parser on the branch (since we don't actually know what's going on)
> > (2) I've found that ADF has one extra atomcoords compared to geovalues
> > than either GAMESS or Gaussian, but I cannot figure out why (I guess
> > that's just the way it is)
> > (3) The final test that doesn't pass is related to the scfenergies.  
> > ADF
> > says something like 140 whereas GAMESS and Gaussian both agree on  
> > 324 or
> > so. We need to check whether this difference is due to the use of
> > different units or what. I think we agreed on eV for these sorts of
> > energies.
> 
> Ok. It seems to me that ADF is a pain. I'm sorry! My guess for the  
> difference in units is because of the difference in functionals. ADF  
> doesn't have B3LYP (presumably because it can't do hartree-fock and  
> therefore hybrid functionals aren't available?), so I just used BLYP.

Ah, of course - I think you told me that before. So that's the final
unittest passed!! (on the branch at least :-)

Regards,
 Noel