Re: [cclib-devel] Modifications to cclib 1.0

[Adam T. <ate...@gm...>]

> 2) Do we add the molmass attribute? Perhaps it would be more usefull to add an
> atomicmass attribute; more information and can be easily summed.

I'm actually interested in adding the atomic masses, and have already
done so in the Turbomole branch for the turbomole, Gaussian, and ADF
parsers. I've been calling the vibmasses since my interest in them is
to calculate isotope-dependent vibrational spectra (NRVS, to be
precise).

Any thoughts on keeping them as vibmasses or should we call them atomicmasses?

Adam