The good news:
There is a package called GenNBO that creates natural bond orbitals based on
calculations by a number of packages such as Gaussian and GAMESS. Jmol
11.9.36 will be able to read the GenNBO files directly. Just drag a .31 --
.41 file or a .nbo file into Jmol or load it. Jmol will look for all
necessary files in that directory. S and P atomic orbitals are in; D and F
to follow this weekend.
The bad news:
In getting this going, I discovered that both Jmol 11.8 and 11.9 were
miscalculating ab initio orbitals for the Spartan and WebMO readers. The
problem was that Jmol was assuming unnormalized basis functions. But
Spartan, WebMO, and GenNBO all deliver NORMALIZED functions. The effect is
that orbitals were odd sizes. For example, the HOMO in the Spartan file that
I use as a demo, C6H6.smol, was oddly small.
The good news:
This is fixed, and we will get a release out this weekend I hope.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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