Re: [cclib-devel] etsecs conversions

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

On 27/03/07, Karol Langner <kar...@kn...> wrote:
> On Tuesday 27 of March 2007 16:28, Noel O'Boyle wrote:
> > On 27/03/07, Karol Langner <kar...@kn...> wrote:
> > > Another note: jaguar prints the coefficients squared and doubled, just
> > > like they were calculated by the Gaussian parser.
> >
> > Is the original sign included? If not, then it's obviously not
> > possible to use the original 'unsquared' numbers.
>
> I wrote too quickly... jaguar does something more: the original coefficients
> (read parser-wise the ones offered by GAMESS/Gaussian) are effecctively
> squared, doubled, square-rooted, and multiplied times the original sign....
> that is, they are scaled by a factor of 2.0^0.5. Since alpha/beta electron
> excitations have the same sign for singlet states, it is possible to
> reproduce the original number.
>
> The only question that remains is what do we want to put in etsecs in the end?
> Both alpha and beta excitations, even if they are not printed?

Seems fine to me

BTW, will get to you on parser refactoring as soon as possible. I want
to take a quick look over the branch code first...

> Karol
>
> --
> written by Karol Langner
> Tue Mar 27 17:38:28 CEST 2007
>