Re: [cclib-devel] Jaguar basis sets

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

I tried to look into this yesterday for a bit, but couldn't come up with 
anything else, again, than that there might be an adidtional sum in the 
contraction.

I think eliminating gbasis from the Jaguar parser is the best thing to do for 
the moment, since there is no way be sure what exactly is going on. In the 
long run, it might be possible to get the infromation from the Jaguar people, 
but that not top-priority now, I guess.

Karol

On Tuesday 13 of February 2007 14:29, Noel O'Boyle wrote:
> You're right - there's still something weird going on, since the total
> number of basis functions (which is listed in the output file) adds up
> to the same as in Gaussian. That is, the three GTOs are regarded as a
> single basis function.
>
> I've posted a question to the CCL (no response) and now I'm asking
> Rick Muller (of PyQuante) in case he has any ideas. I think that if
> this remains unresolved, we'll just have to exclude Jaguar gbasis and
> go with the rest.
>
> On 12/02/07, Karol Langner <kar...@kn...> wrote:
> > On Friday 09 of February 2007 09:09, Noel O'Boyle wrote:
> > > STO-3G is defined differently as a set of 3 GTOs (1S), 2 GTOs + 1 GTO
> > > (2S), 2GTOs + 1 GTO (2P).
> > >
> > > Now that we've figured this out, I will add gbasis to the Jaguar
> > > parser over the next few days.
> >
> > That's a little surprising, that STO-3G is defined differently. Also, the
> > energy zomes out exactly the same.
> >
> > Karol
> >
> > --
> > written by Karol Langner
> > Mon Feb 12 19:14:36 CET 2007

-- 
written by Karol Langner
Wed Feb 14 10:41:13 CET 2007