[cclib-devel] Re: Changes

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

> After some thinking, I've taken your suggestion and created a  
> prerelease
> branch for cclib-0.5. In this branch, I've removed all references to
> Jaguar with the idea being that once all tests pass, it'll be ready  
> for
> release (don't worry, I will check with you beforehand).

Sounds good to me.

> Continue editing in the trunk, although it would be good if you  
> avoided
> major reorganisations at this point. I'm trying to pin down the final
> failures in the tests, mainly relating the atomcoords (it's tricky as
> the first/final geometries are often treated differently than the
> others).

I'm not planning on any major reorganizations at this point.

> I'll merge the recent trunk changes into the branch, so whatever  
> you do
> between now and the release (which I hope will be mid week this week?)
> will still be included in the final 0.5 release.

Yeah, I'm shooting for mid this week.

> It seems that it is impossible to normalise aonames. For example, for
> dvb_sp.out, Gaussian aonames is:
> ['C1_1S', 'C1_2S', 'C1_2PX', 'C1_2PY', 'C1_2PZ', etc.
>
> but for C_bigbasis.out, Gaussian aonames is:
> ['C1_1S', 'C1_2S', 'C1_3S', 'C1_4S', 'C1_5S', 'C1_6PX', 'C1_6PY',  
> 'C1_6PZ',
>
> Notice the change from C1_nS to C1_nPX in the first case, but from  
> C1_nS
> to C1_(n+1)PX in the second case.
>
> Since GAMESS does not provide the 'n' number, I've been trying to make
> it up (see http://cclib.sourceforge.net/wiki/index.php/Aonames) but
> since it will be impossible to make it agree with Gaussian (based  
> on the
> examples above) I propose to drop 'n' for GAMESS, rather than give a
> misleading name for the atomic orbital. What does 'n' refer to  
> anyway??

I think the n is dependent on both the quantum number and the quality  
of the basis set (ie. double vs triple zeta), although I don't see  
any real trend. Perhaps the coefficients of the gaussian-type  
functions are the same in the small basis set but different in the  
large basis set which is why they get another number. Just idle  
speculation....

Adam