|
ArgusLab is perfect for calculations
on dye molecules using ZINDO and SCRF.
It runs on Windows, performs Zindo
calculations and has a very nice interface to Zerner's SCRF method with
automatic calculation of solute cavity radius and a series of common solvents to
choose from (or you can type in your own solvent parameters).
Furthermore, it has a great molecule builder
and surface rendering capability.
You can make terrific surfaces showing, for
example, the enhancement of the shift in electron density, electrostatic
potential, etc, from the ground to excited states comparing SCRF
calculations with gas-phase calculations.
I've put some sample surfaces on the website
at the Planaria image gallery (http://www.planaria-software.com/gallery.htm)
You can obtain version 2.0 and version 3.0
beta from http://www.planaria-software.com
Enjoy,
Mark
|