Re: [cclib-devel] problems

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

On Wed, 2006-05-24 at 08:35 -0700, Adam Tenderholt wrote:
> > Can you do MPA on the fragments?
> 
> Yeah, I can but I have no idea if the results are reasonable.
I think the output file contains an MPA for the fragments...if so, it'd
be possible to compare with this.

> >> 3) GAMESS doesn't have two values in homos for it's unrestricted
> >> calculation.
> > I think this problem is related to point 4 (i.e. you mean GAMESS- 
> > UK). If
> > you run testSPun.py you'll see that all tests pass for GAMESS,  
> > including
> > the one that tests the homos.
> 
> It does pass, and I don't understand why. If you add a "print  
> self.data.homos" to the testhomos function, you'll see that Gaussian  
> and ADF have the correct homos array, but the two GAMESS tests don't.
OK - I'm onto it.

> Once we figure out the ADF and GAMESS part, I think we're ready.
Cool.