Re: [cclib-devel] etenergies

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

On Tuesday 06 of March 2007 10:46, you wrote:
> > > I think you can guess I'm not really keen on this. 'implicit' vs.
> > > 'explicit' and so on. Can you think of a 'use case' where this has an
> > > advantage? If the result is always treated in the same way by a
> > > particular algorithm (e.g. convoluting the UV spectrum is the same no
> > > matter what the origin of the data), I think that specialising the
> > > data just makes things more difficult. I know that TD-DFT is much
> > > different than CI, but I'd be worried about going down that route in
> > > general. For example, isn't optimising in internal coordinates
> > > different than optimising in cartesian coordinates? OK, it's not so
> > > different as TD-DFT vs CI, so maybe you're right! :-)

In the trunk, etenergies is now parsed for CIS output from Gaussian and 
GAMESS. Now, the GAMESS parser doesn't parse TD-DFT/HF... so should there be 
a checkmark in the appropriate box in the 'Parsed data' table? This is not 
meant to be an argument for the implicit/explicit discussion (I am for 
keeping just etenergies), just a note that we need to clear out some policies 
for ambiguous attributes (used for various kinds of output).

Karol

-- 
written by Karol Langner
Wed Mar 14 22:02:18 CET 2007