[cclib-devel] Re: Prerelease branch

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

> (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.

> Can you let me know when it would suit you to release 0.5, i.e. what
> state are your population analysers in?

MPA and CSPA should both be finished. I haven't extensively tested  
them, but I did check a few MOs against the results from PyMOlyze and  
they agree. I'm hoping to finish the overlap population analysis  
today. As I recall, the density matrix analysis is finished, which  
means that the Mayer's Bond Orders analysis should be basically  
trivial at this point. I'm shooting for the end of today, but  
factoring in true development times, it'll be Wednesday or so. ;o)
>
> BTW, I've put some info relating to the branch at
> http://cclib.sourceforge.net/wiki/index.php? 
> title=Development&action=submit to keep track of merges.

Ok, sounds good.

Adam