Re: [cclib-devel] [Pyquante-users] Package independent analysis of comp chem calcs

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

cclib looks cool.



Should certainly be possible to make a more robust interface.  
Currently the HF and DFT codes have the following interface:

 >>> h2 = Molecule('H2',atomlist = [(1,(0,0,-0.7)),(1,(0,0,0.7))])
 >>> energy, orbital_energy, orbitals = dft(h2)

If you also have the basis set, you can compute both orbital  
amplitudes and densities at points in real space.

Let me know if I can help in any way. I've written code along these  
lines before, and can probably dig up something close to what you need.

Rick


On Jul 12, 2006, at 5:19 AM, Noel O'Boyle wrote:

> Dear Rick,
>
> I am one of the developers of cclib (http://cclib.sf.net) which  
> provides
> an interface to the results of comp chem calcs from various  
> proprietary
> comp chem packages. This is currently GPLed, but we may be moving to a
> more liberal license.
>
> A further goal of cclib is to provide some algorithms that allow
> analysis of the results of comp chem calcs in a platform and package
> independent way. Typical examples of some useful algorithms that  
> can be
> carried out after calculations are those that simply involve
> partitioning of the electron density, e.g. Hirshfeld charge analysis,
> AIM, NBO and so on.
>
> I have already coded a small bridge to PyQuante as part of cclib. I am
> interested in expanding this to allow 'recreation' and manipulation of
> the electron density given the basis set details extracted from log
> files. Could you give me any idea whether I will be able to use  
> PyQuante
> to accomplish some of these goals?