Re: [cclib-devel] Jaguar basis sets

[Noel O'B. <bao...@gm...>]

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
>