Re: [cclib-devel] pyquante and cclib

[Rick M. <rm...@sa...>]

Nice! Let me know if I can help with anything.

By the way, how are you using mayavi? Did you have to write your own  
routine to input the cube file, or is that fairly easy?

Rick

On Jul 28, 2006, at 4:16 AM, Noel O'Boyle wrote:

> Hello Adam,
>
> I'm very excited by what we will be able to do with PyQuante/cclib.
>
> After adding the ability to extract the coefficients of the Gaussian
> basis functions from G03 (I've called the attribute 'gbasis' for the
> moment, any comments) [note to self: G03 also exports basis  
> functions in
> a different format depending on the Gaussian revision/version - I  
> cannot
> handle this yet], it is possible to use PyQuante to calculate the
> amplitude of any molecular orbital at any point in space.
>
> That means that we can calculate the electron density! We can do
> population analysis methods like Hirshfeld atomic charges, AIM, etc.,
> etc. (if we know how, of course :-). You should note that calculating
> the electron density will take quite a while but speed can come  
> later if
> we really want to work on this.
>
> I haven't yet added the code to cclib, but see the attached screenshot
> for proof - the volume data derives from cclib/PyQuante, not the cube
> file of a Gaussian calculation. (Visualised with mayavi, the python  
> GUI
> interface to VTK).
>
> Regards,
>   Noel
>
>
> <dvb_homo>

Rick Muller
rm...@sa...