Re: [cclib-devel] Some progress

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

> I'm currently working on the ADF problem. I think the solution  
> might be yet
> more keywords.
>
> You see, the problem is that we take the HOMO information from the  
> section
> which lists the energies of the all of the irreducible representations
> together (and I cannot see any other decent option).

Sorry for not getting back last week. I was/am a bit busy.

I just looked at this problem. What if we look for a line Symmetry:,  
and if it's NOSYM, we set a flag to decide whether to get the homo  
information from the Orbital Energies (per Irrep and Spin)? I can't  
see why this wouldn't work, and it would keep us from requiring an  
EPRINT option. If the flag is set, mosyms is,  by definition, just A  
so we can create an appropriate sized list.

> On a different note, we were discussed how to test the results. You  
> may
> want to compare your MPA results with the output from ADF, enabled  
> by the
> keywords described at:
> http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page164.html

I'll look into this. I don't have the time this week to work on  
cclib, but we decided to push back the 0.5 release anyways, right?  
Hopefully we can get it out mid-next week.

Adam