[cclib-devel] Package independent analysis of comp chem calcs

[Noel O'B. <no...@ca...>]

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?

Regards,
  Noel