Re: [cclib-devel] etenergies

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

I would put them all into etxxx. Is there anything extra or different
about a CIS calculation? We are talking about "transitions to excited
states" rather than "excited states" themselves, right?

On 04/03/07, Karol Langner <kar...@kn...> wrote:
> I'd like to open a little discussion about parsing excited states. I uploaded
> a CIS job and am wondering on how the parsing of excited states should look
> like in cclib. Should etenergies (and the other etxxx attributes) pick up
> excited states from any kind of calculation - TDHF, CI, etc.? Or should there
> be separate attributes for the different kinds of calculations. The question
> is similiar to the one we had earlier - having mpenergies and ccenergies
> versus one attribute for correlated energies.
>
> Karol
>
> --
> written by Karol Langner
> Sun Mar  4 15:18:52 CET 2007
>
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