Re: [cclib-devel] pyquante and cclib

[Adam T. <a-t...@st...>]

> 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.

This is quite exciting! I've always wanted to have a custom, modern  
program for visualizing orbital data, especially one that will allow  
scripting so that a list of desired orbitals can be used instead of  
selecting each one individual from a menu (Molden, ADFGUI).

Out of curiosity, how long are you saying electron density takes for  
a single orbital?

Adam