Re: [cclib-devel] contribute to cclib

[<meh...@ch...>]

Hi,

Thanks for the quick reply, I will have a look at (1), (2) ... ;-)

But just to answer quickly to this question

> > Also have you considered parsing also first/second order
> > derivative infomation ? 
> I would be interested in hearing more about this - for example, how can
> this information be used? Our goal with cclib is not to extract all
> possible information, but that information which is useful for
> algorithms (which cclib also includes) or visualization (by some other
> software).

Well, you will need for instance such information as a guess; some QC packages
implements methods which are not always available in the other 
(ex: a better optimizers etc), also some people would like to visualize vibrational modes using the
sowftware of their choice wich would then be possible (I can actually parse a Molpro file
and produce a molden file containing only the information that I need)

Regards,

Mehdi