Re: [cclib-devel] ADF output error again

[Karol L. <kar...@kn...>]

On Tuesday 20 of March 2007 21:57, Adam Tenderholt wrote:
> > For "Au2.out", besides the code that parses mocoeffs failing (the
> > new output
> > files don't have two lines of comment that were there before),
> > there seems to
> > be a problem with the number of MOs. Adding some debugging code
> > before the
> >
> > mocoeffs section gives this:
> >>> from cclib.parser import ccopen
> >>> a = ccopen("Au2.out")
> >>> a.parse()
> >
> > nbasis: 108
> > len(moenergies[0]) 170
> > len(mosyms[0]) 170
> > mosyms: [['SIGMAg', 'SIGMAu', 'SIGMAg', 'SIGMAu', 'PIu', 'PIu', 'PIu',
> >  ....... more lines .....
> >  'SIGMAg', 'SIGMAu']]
>
> I think it's not correctly adding up the degeneracies of orbitals for
> SIGMA, PI, and DELTA symmetries. In the "all Irreps" section, where
> moenergies and mosyms are set, you have to know that PI (x and y
> "sub"-symmetries) and DELTA (xy and x2-y2 "sub"-symmetries) orbitals
> are degenerate (occupations with 4 electrons are allowed) and I'm
> guessing it's not adding this section up correctly. The mocoeffs
> section (and nbasis section) already splits this up, so nbasis == 108
> is correct and len(moenergies) == 170 is probably wrong.

OK, I see that now, but don't know how to fix it. I did just submit a little 
fix for the code that parses mocoeff, although I'm not sure I relly fixed 
anything (looks nicer, though).

> > Hope this helps somehow,
>
> It does. I didn't realize that the parser was this broken. I'll try
> to get around running this file in ADF2004.01 and see if we have a
> similar problem. My guess is we do because I don't work with linear
> molecules and so this case wasn't expected.
>
> Adam

-- 
written by Karol Langner
Tue Mar 20 22:18:34 CET 2007