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

[Manuel M. F. <man...@gm...>]

On Fri, Jun 12, 2009 at 12:09 AM, Karol Langner <kar...@gm...>wrote:

> 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.


Dear Karol and Noel,

As far as I know only gaussian and nwchem have it.
I am quite new to it and currently doing the parsing myself (fgrep mostly)
but it works only in the cases I use,
and it is a bit of a pain in the ass to parse.

I agree with Karol, I think it might not be easy to write a general parser
for oniom so that it would not be worth the effort to add it to cclib, at
list at this point, maybe when more program have it, if that ever happens.

best regards

Manuel







>
>
> 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
>
>