Re: [cclib-devel] etenergies

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

Well, I guess if we parse the excitation energies, then the total energies of 
the excited states are redundant? As to CI calculations, there is some 
specific information about the excited states (for example the coefficients 
for MO excitations).

On a related note, I'm in favor of parsing output in a way that makes it clear 
what kind of calcualtion was done. In the case of etenergies, the values can 
come from TD-HF, CI, or any other excited state method - perhaps a string 
attribute such as "etmethod" could label this . The same point for 
scfenergies, which can contain energies from HF, DFT, or whatever, an 
"scfmethod" attribute mmight be useful. Just an idea.

On Sunday 04 of March 2007 22:16, Noel O'Boyle wrote:
> 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
Mon Mar  5 10:42:04 CET 2007