[Freeon-users] Thanks

[Jose R. Valverde]

By way of an explanation on why am I being so picky.

I am preparing a course on Quantum Biology, which initially I plan
to give using Gabedit and Mopac2009 as the main tools, and then 
throw in something about QM/MM (maybe using NWchem or Gromacs) and
a session on linearly scaling QM.

Of course, being at UAM, I feel weak for Siesta, and it works very
well, but it (as others like Abinit, Octopus or OpenMX) is more
cumbersome to use and DFT only. I'd rather recommend them a more generic 
solution like FreeON. But I want to make sure everything they could try 
will work from scratch.

And, yes, I also considered ErgoSCF, but it currently only does single
point calculations (though the gabedit output of HOMO and LUMO is 
great).

There, the second issue that is worrying me is data visualization. I
can see XYZ geometries (from optimization and MD) on Gabedit, but
would also like to ease visualization of MOs and other properties
with auxiliary scripts. But that I leave for later.

That and a manual, which I am considering starting to write myself
together with some tutorials. But again, that's for later.

And by the way of gratitude, I'm running some calculations on relatively
large molecules at a greater theory level than what SM or DFT do
provide, so, that's another reason to insist

        A HUGE THANK YOU FOR YOUR EFFORT ON MONDOSCF/FREEON

                                j