Re: [cclib-devel] new parsed data

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

Sounds fine with me. masses is usually better than weights, but just
call it whatever is more common in the field. I'm guessing these
aren't simply the atomic masses of the elements, right, it's some sort
of 1D array for every vibration. Is there some relationship with the
cartesian displacement vectors?

- Noel

On 11 February 2010 18:24, Adam Tenderholt <ate...@gm...> wrote:
> I'm finding myself interested in having two new attributes in cclib:
>
> 1) vibweights (or vibmasses) -- the atomic masses used in calculating frequencies. Someone from my old lab wants me to extend a script used to calculate NRVS data (that depends upon cclib) to work with more than just Gaussian (i.e. MolPro).
>
> 2) nmrisos (and possibly nmranisos) -- NMR shielding tensors.
>
> Thoughts on attribute names? The first is something I'd like to hash out this weekend. The second is just something that I might find somewhat useful, but I'd probably only implement it for Gaussian unless others really have a need for it with other programs.
>
> Adam
>
>
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