Re: [cclib-devel] molpro parser

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

> There's a couple of other things I was wondering about: (I know this is
> being pedantic, but we want to get all of this straight from the start,
> before we have 6 parsers doing slightly different things)
> (1) Is mass-weighted better than the alternative (mass-unweighted or
> something)? I know we can compute one from the other (at least, I hope so!),
> but which one should we extract?

Mass-unweighted is generally prefered, (although in this case I parsed
the  weighted one, I will change this) the reason is that then one can
specify different masses and get frequencies and normal modes of for
example the deuteraded species.

> (2) What about geometry optimisations? Are we only going to extract the
> hessian from a frequency calculation?

Extracting the hessian from a geometry optimisation is in general
pointless (and not printed out in most cases) it is anyway an updated
one which is very dependent on the your procedure, what is more
important in my opinion, is to extract the gradient, also if possible
from a geometry optimisation, this is a lot of information about your
PES that should not be thrown away and could/is useful, at least in my
opinion.

> (3) What are the dimensions of the hessian? Can you discuss this some more

I have done a few updates 


Cheers,

Mehdi