Re: [cclib-devel] contribute to cclib

[Noel O'B. <noe...@ma...>]

On Tue, 2006-08-29 at 12:12 +0200, Mehdi Bounouar wrote:
> > > 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)

We do intend to extract the cartesian displacements for vibrational
frequencies - I didn't realise you were talking about this. See:
http://sourceforge.net/mailarchive/forum.php?thread_id=29367282&forum_id=48080 for a possible name for this attribute. We intend to add this to the next release, if possible. Are you suggesting something above and beyond this, though?

> Regards,
> 
> Mehdi