[cclib-devel] Some progress

[Dr N. O'B. <no...@ca...>]

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).

However, for 'nosym' there is no such list - instead there is only the list 
of irreducible representations separately, in this case only 'A' on its 
own. This would be no problem, except that the default is to show only the 
10 highest occupied and 10 lowest unoccupied for each irreducible rep.

Our friend is the EPRINT keyword Eigval, described on: 
http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page162.html. Try 
running dvb_sp_c.adfout again with:

eprint
 eigval 99999 99999
end

Hopefully, this will do the job.

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

Regards,
 Noel