[ghemical-devel] A stupid question

[Michael Banck]

On Tue, Feb 17, 2004 at 01:37:39PM +0200, Tommi Hassinen wrote:
> On Tue, 17 Feb 2004, Michael Banck wrote:
> > I think you have to specify the orbital first, by with 'Set current
> > orbital' (and then replacing the placeholder for the orbital you want).
> >
> > I'm not sure whether you can specifiy HOMO, HOMO+1 or so, I had to count
> > them by hand last time (which is a bit tedious, at least mpqc and/or
> > mopac specifiy the HOMO/LUMO during the end of the output)
> 
> just a quick note that you can avoid counting by selecting
> 
> 	render/views/create/energy-level diagram
> 
> from the menu ; it displays something like here:
> 
> 	http://www.uku.fi/~thassine/other/Screenshot3.png
> 
> The view responds to "zoom" and "translate xy" events so yoy can see that
> in this case for example the HOMO orbital index is 33:

Yeah, I'm aware of that. But I found that not very easy to use either.
When I tried calculating benzene/toluene last month, I had to do a lot
of zooming/scrolling to be able to distinguish the orbitals.

Having a pop-up scroll-box with a list to click on like

# MO-Nr.	Occ.  	Energy
  1		2	foo
  2		2	bar
  3		0	baz

would be nice I guess. Molekel for example does this.


Michael