[Jmol-developers] Molecular Orbitals from Semi-empirical (GAMESS)

[Mark P. <pe...@so...>]

Hi Bob,

Jmol doesn't display any molecular orbitals from GAMESS PM6
calculations (and I suspect AM1 and PM3).  The output file has Eigenvector
and Molecular orbital sections.  It looks like Jmol is looking for an
ATOMIC BASIS SET section to setup shells.  All the PM6 calculation says is:

THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN:

 H:  (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213

 C:  (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213

If I dig out the shell information for these methods and add them into
GamessReader.java similar to readGaussianBasis() will Jmol display the
MOs?  Or is there something else I'm missing?  I don't have much experience
with semi-empirical, so let me know if that's not a good idea.

Thanks,
Mark