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

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

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




____________________________________________________________

Mohandas K. Gandhi often changed his mind publicly.  An aide once asked
him how he could so freely contradict this week what he had said just
last week.  The great man replied that it was because this week he knew
better.

____________________________________________________________

Manuel Melle-Franco,
Investigador Auxiliar do Requimte
Chemistry Department
Faculty of Sciences
University of Porto
Rua do Campo Alegre,687
4169-007 Porto
Portugal.
Portuguese mobile : 00351-918817917
Portuguese work    : 00351-220402526
Spanish mobile:     : 0034-651754516
Italian mobile:        : 0039-3283647205

---------------------------------------------------------

A mind all logic is like a knife all blade. It makes the hand bleed that
uses it.
Rabindranath Tagore

---------------------------------------------------------


On Fri, Jun 5, 2009 at 9:08 AM, Noel O'Boyle <bao...@gm...> wrote:

> (Please reply-all)
>
> We are also interested in feature requests.
>
> - Noel
>
> 2009/6/4 Manuel Melle Franco <man...@gm...>:
> > Dear Noel,
> >
> > New feature I am afraid
> >
> > regards
> >
> > Manuel
> >
> > ____________________________________________________________
> >
> > Mohandas K. Gandhi often changed his mind publicly.  An aide once asked
> > him how he could so freely contradict this week what he had said just
> > last week.  The great man replied that it was because this week he knew
> > better.
> >
> > ____________________________________________________________
> >
> > Manuel Melle-Franco,
> > Investigador Auxiliar do Requimte
> > Chemistry Department
> > Faculty of Sciences
> > University of Porto
> > Rua do Campo Alegre,687
> > 4169-007 Porto
> > Portugal.
> > Portuguese mobile : 00351-918817917
> > Portuguese work    : 00351-220402526
> > Spanish mobile:     : 0034-651754516
> > Italian mobile:        : 0039-3283647205
> >
> > ---------------------------------------------------------
> >
> > A mind all logic is like a knife all blade. It makes the hand bleed that
> > uses it.
> > Rabindranath Tagore
> >
> > ---------------------------------------------------------
> >
> >
> > On Thu, Jun 4, 2009 at 3:43 PM, Noel O'Boyle <bao...@gm...>
> wrote:
> >>
> >> Hello Manuel,
> >>
> >> Can you send us a public domain test file so we can see what the problem
> >> is?
> >>
> >> Are you saying that there is a bug, or are you requesting a new feature?
> >>
> >> Regards,
> >>    Noel
> >>
> >> 2009/6/4 Manuel Melle Franco <man...@gm...>:
> >> > Dear Users,
> >> >
> >> > Any chance of parsing g03 output in oniom calculations in the future?
> >> >
> >> > if not, do you think is it feasible to modify the existing parser to
> add
> >> > the
> >> > funcionality?
> >> >
> >> > best regards
> >> >
> >> > Manu
> >> > ____________________________________________________________
> >> >
> >> > Mohandas K. Gandhi often changed his mind publicly.  An aide once
> asked
> >> > him how he could so freely contradict this week what he had said just
> >> > last week.  The great man replied that it was because this week he
> knew
> >> > better.
> >> >
> >> > ____________________________________________________________
> >> >
> >> > Manuel Melle-Franco,
> >> > Investigador Auxiliar do Requimte
> >> > Chemistry Department
> >> > Faculty of Sciences
> >> > University of Porto
> >> > Rua do Campo Alegre,687
> >> > 4169-007 Porto
> >> > Portugal.
> >> > Portuguese mobile : 00351-918817917
> >> > Portuguese work    : 00351-220402526
> >> > Spanish mobile:     : 0034-651754516
> >> > Italian mobile:        : 0039-3283647205
> >> >
> >> > ---------------------------------------------------------
> >> >
> >> > A mind all logic is like a knife all blade. It makes the hand bleed
> that
> >> > uses it.
> >> > Rabindranath Tagore
> >> >
> >> > ---------------------------------------------------------
> >> >
> >> >
> >> >
> ------------------------------------------------------------------------------
> >> > OpenSolaris 2009.06 is a cutting edge operating system for enterprises
> >> > looking to deploy the next generation of Solaris that includes the
> >> > latest
> >> > innovations from Sun and the OpenSource community. Download a copy and
> >> > enjoy capabilities such as Networking, Storage and Virtualization.
> >> > Go to: http://p.sf.net/sfu/opensolaris-get
> >> > _______________________________________________
> >> > cclib-users mailing list
> >> > ccl...@li...
> >> > https://lists.sourceforge.net/lists/listinfo/cclib-users
> >> >
> >> >
> >
> >
>