Re: [cclib-devel] Modifications to cclib 1.0

[Noel O'B. <bao...@gm...>]

On 8 April 2010 20:10, Adam Tenderholt <ate...@gm...> wrote:
>> 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?

It sounds like atommasses (like atomnos) would make most sense.

> Adam
>
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