[Jmol-developers] jmol 10.x.19 calculates gaussian-based ab initio molecular orbitals

[Bob H. <ha...@st...>]

Well, what do you know?

see http://www.stolaf.edu/people/hansonr/jmol/test/proto/isosurface.htm


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....

Bob Hanson


Bob