On Tue, Aug 24, 2010 at 3:45 PM, Pshemak Maslak <p...@chem.psu.edu> wrote:
> On 8/24/2010 4:28 PM, Robert Hanson wrote:
> > Has anyone tried this?
> >
> > isosurface molecular map mo homo
> >
> > It seems to me that's an interesting way to see where a model might
> > react.
> >
> > Bob
>
> Both HOMO and LUMO maps of that kind are "standard" tools in Spartan,
> occasionally quite useful in predicting regiochemistry.
>
> I have not tried them in Jmol (yet). I thought originally (I just
> started learning Jmol) that Jmol was reading surface information
> directly from smol (Spartan) files. Now I think, that Jmol is
> calculating these surfaces on its own based on data from the file such
> as charges (for ep), or in this case MOs coefficients.
>
>
right.
> Right now I a still trying to understand when and why 11.8 (started
> using it in June) and 12.0.8 (switched to it last weekend) behave
> differently.
>
>
the differences should be very minimal, but you have caught a couple of them
--- Spartan file orientation was one, isosurface contour colors could be
another. In each case it is due to bugs in 11.8.
Bob
> Thanks for all your work on that amazing tool (or toy if you prefer :-))
> .
> PM
>
>
>
>
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--
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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