Re: [cclib-devel] Re: Prerelease branch

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

On Tue, 2006-05-23 at 09:10 +0100, Noel O'Boyle wrote:
> 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 :-)

Actually - no it's weirder than that. The Gaussian and GAMESS parsers
are extracting a.u. (I'll change this), but you were correctly
converting the a.u. to eV.

But this makes them even further off: Gaussian -383 a.u. but ADF talks
about energies of about -5.16 hartrees. Since we must assume that in
this instance a.u. == hartree, it's clear that ADF is not on the same
page as other programs. The usual guff applies about it's not absolute
energies that are important but differences in energies, but it's still
weird - they clearly measure energy in entirely different ways.

(Note that I tried BLYP with Gaussian and got about the same energy as
with B3LYP)

I'll fix the Gaussian/GAMESS parsers...

Regards,
 Noel