From: Bob Hanson <hansonr@st...> - 2006-07-02 07:44:41
Well, what do you know?
Thank you, Won Kyu Park, Will Polik, and JR Schmidt for your excellent
input in this regard. Still more to do, but I thought I would give
people a taste of what's to come. The coding is very concise -- just a
minor variation on the isosurface theme. Still largely untested, but
it's pretty fast, I think, at least for small molecules.
After the 4th of July holiday I'll get back to this and finish it up. In
the mean time, if people know file formats that have the gaussian (or
otherwise) bases and molecular orbital coefficients present, please send
me examples so I can incorporate those formats. Right now I only set it
up for WebMO .MO files. But SMOL comes to mind....