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MO Calculations on PC
Dr. Christoph
UP, April 2015
http://www.arguslab.com/
arguslab.com/ArgusLab.html
Step 1: Construct a molecule by dropping atoms on
the screen (“Builder Tool”)
Step 2: Define atoms by right-click on them
Step 3: Optimize geometry
Step 4: Calculate HOMO
and LUMO surface
Step 5: Calculate MO energies
Exercises
Construct the O2 molecule and get HOMO and LUMO
We should use
PM3 as method,
not AM1
Because of the diradical character
most QM methods do not work
here !
Only EHT as very crude method.
H2O
Here it is enough just to put
an sp3 O atom and then
choose “add Hydrogens”
Mark 2 atoms: left click and ctrl-left click
Then display the distance:
HOMO and LUMO “Quick Plot”
The LUMO looks very
confusing in standard view
Right Click on the
surface around
the Hydrogens
Modify surface -> choose Mesh display
We see now that the LUMO is actually a lone pair !
Interaction between Imine and ZnO
Mark all atoms of one group
(CTRL-left click) and select:
Make a group…
Group 1:
Binding Site
Group 2:
Ligand
“Docking” Ligand to binding site
Calculation suggests that the imine double bond is
perpendicular to the Zn-O axis, actually like
“inserted” into the Zn-O bond

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Argus lab - a freeware PC program for modelling

  • 1. MO Calculations on PC Dr. Christoph UP, April 2015
  • 2. http://www.arguslab.com/ arguslab.com/ArgusLab.html Step 1: Construct a molecule by dropping atoms on the screen (“Builder Tool”)
  • 3. Step 2: Define atoms by right-click on them Step 3: Optimize geometry
  • 4. Step 4: Calculate HOMO and LUMO surface Step 5: Calculate MO energies
  • 5. Exercises Construct the O2 molecule and get HOMO and LUMO We should use PM3 as method, not AM1 Because of the diradical character most QM methods do not work here ! Only EHT as very crude method.
  • 6. H2O Here it is enough just to put an sp3 O atom and then choose “add Hydrogens” Mark 2 atoms: left click and ctrl-left click Then display the distance:
  • 7. HOMO and LUMO “Quick Plot” The LUMO looks very confusing in standard view Right Click on the surface around the Hydrogens Modify surface -> choose Mesh display We see now that the LUMO is actually a lone pair !
  • 8. Interaction between Imine and ZnO Mark all atoms of one group (CTRL-left click) and select: Make a group… Group 1: Binding Site Group 2: Ligand
  • 9. “Docking” Ligand to binding site Calculation suggests that the imine double bond is perpendicular to the Zn-O axis, actually like “inserted” into the Zn-O bond