Re: [cclib-devel] new parsed data

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

I'll go with vibmasses then. It ought to just be a 1D array corresponding to individual atoms since each mode is determined from the mass-weighted Hessian.

Adam



On Feb 12, 2010, at 1:37 AM, Noel O'Boyle wrote:

> 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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