[cclib-devel] Volume

[Noel O'B. <noe...@ma...>]

I've added a module methods/volume.py, which allows users to calculate
the value of an orbital at all points in a cube. I've some more playing
around to do with it, but it seems to work quite well.

If you have all of the dependencies, you can run the file to create the
homo of dvb in about 8 seconds (psyco). Although it's coarse enough,
turning on compute polynormals in mayavi gives quite a smooth image.

So it's not as bad as I first thought. What are the dimensions of the
typical Coarse grid in Gaussian?

Noel