[Freeon-users] Molecular Orbitals

[Jose R. Valverde]

Hi,

        I am on the verge of finishing some metagenomic analysis (I'm a man
of many facets) and want to retake the quantum chemistry work I was doing
for publication.

        I found some interesting data affecting changes in HOMO and LUMO
distribution with conformational changes. Right now, I take the geometry 
and calculate orbital coefficients with some other software (e.g. ErgoSCF)
that makes it easier to get the coefficients for visualization.

        Now, my question is, what is the best/easiest way to extract 
this information from FreeON calculations? Do you have any script to
get the info in a way that makes it easy to automate the plot (e. g.
with molden, molekel or whatever)?

        If possible I need something I could automate, as my problem 
now is I did run an MD of the conformation change and would like to 
visualize HOMO/LUMO changes across the trajectory, say, in a movie,
which is way too much work to do by hand.

        I looked into the HDF5 file but couldn't make heads nor tails
of it regarding this issue.

                                j