Re: [cclib-devel] Question about r588

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

On Saturday 24 of March 2007 01:31, Adam Tenderholt wrote:
> > Does this mean that you're throwing away some of the mocoeffs that
> > you've parsed? Or do you simply mean that the parser was previously
> > looking for mocoeffs that didn't exist?
>
> There's an option (ipvirt) in Jaguar where you can tell it to print
> all of the virtual orbitals or a specific number. So the parser was
> previously looking for mocoeffs for high-energy virtual orbitals that
> weren't in the logfile.
>
> Adam

Exactly, I outlined that keyword on the wiki:
http://cclib.sourceforge.net/wiki/index.php/Moenergies

-- 
written by Karol Langner
Sat Mar 24 10:08:41 CET 2007