Re: [cclib-devel] ADF output error again

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

> 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.

> 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