I can get the calculation to run in Ghemical 2.98, but not with pm3.
Note: in Ubuntu turn off Visual Effects or the molecule window will not display correctly
always start with new – I get inconsistent results when
I change the current molecule and try to re-calculate
Click the periodic table button and select an element
Make sure the Draw (Pencil) Icon is selected, then click in the molecule window to add an atom
Click the Setup (MM) button (or right click in the molecule window) select Compute, Setup
Select the “all QM” tab
select Engine Class – you need to use one of the MPQC methods
(the others will give the energy as zero)
Right click in window – select: Compute – Energy
The energy will be displayed in the text panel below the molecule window
I don’t know how to interpret the resulting numbers. I tried methane and the result did not match the “textbook” number. I don’t know how good the results will be for metal ions.