Re: [cclib-devel] [cclib-users] g03 oniom

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

Hi Manuel,

 As far as I know, ONIOM is not implemented in an other quantum chem program 
that we support at the moment. That being said, parsing ONIOM-specific stuff 
from only Gaussian would not be very useful in general, as we aim for 
extracted the same data from many programs. Correct me if I'm wrong, Noel.

 However, if ONIOM output is not parsed by cclib, then that is a bug and we 
should be able to fix it.

Best,
Karol

On Monday 08 June 2009 15:49:31 Manuel Melle Franco wrote:
> Hi all,
>
> There is this method in gaussian called Oniom which is becoming
> increasingly popular. Loosely speaking is a calculation where different
> levels of theory can be mixed, MM and different flavours of QM. Adding the
> parsing should not be difficult I think, although the output gets me quite
> puzzled still!
>
> regards
>
> Manuel

-- 
written by Karol Langner
Fri Jun 12 00:04:04 CEST 2009