[Jmol-users] Jmol and molecular orbitals

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

I'm looking for a few people who might be interested in helping me test 
Jmol's calculation of molecular orbital surfaces from bases and 
molecular orbital coefficients. See 
http://www.stolaf.edu/people/hansonr/jmol/test/proto/isosurface.htm
(but our server is down right now)

Current status: I have implemented rapid ab initio orbital generation 
for the basic ab initio set -- STO-3G, 3-21G, 6-31G, 6-31[+]G[*], etc. 
I'm particularly interested in seeing some files that describe higher 
level diffuse and polarization functions. You can display an orbital and 
then reset the cutoffs, change its color, etc, very rapidly for small 
molecules at least. I'm very pleased with the performance, but I can't 
be certain yet that the program is delivering correct results.

Right now the two file formats that are supported are Wavefunction 
Spartan SMOL files and WebMO files. But I'd be happy to set anything up 
for anyone who can show me a decent set of bases and coefficients in one 
of our other file formats.

At this point you cannot create JVXL files from these orbitals.

I would like advise on implementing this with semiempirical methods.

Bob Hanson







Bob Hanson