Transition Metal Catalyzed Reactions
Using AARON for transition metal catalyzed reactions is very similar to the organocatalyzed reactions shown in Introduction to AARON: Screening Ligands and Screening Substrates.
The only difference is that you need to include additional keywords to define the basis set and ECP for the metal.
Below is an example AARON input file for an Ir-catalyzed C-H functionalization. There are two TS structures (ts2 and ts3) corresponding to the activation of two different C-H bonds.
TS structures can be viewed here.
The input file below requests that these two TS structures be optimized for a substrate in which atom 25 (the carbon of the methyl group on acetate) be replaced by CF3. Atom numbering is shown below:
reaction_type=Ir-Indole template=CH3 solvent=gas low_method=PM6 method=M06 basis=tm LANL2DZ ecp=tm LANL2DZ basis=6-31G** denfit=0 charge=1 mult=1 &Ligands Lig1: None & &Substrates Sub3: 25=CF3 &
Above, basis=6-31G** requests that all non-metal atoms use the 6-31G** basis set, while basis=tm LANL2DZ and ecp=tm LANL2DZ requests that the LANL2DZ basis set and ECP be used for all transition metals (tm).
Alternatively, one could specify basis=Ir LANL2DZ and ecp=Ir LANL2DZ instead of using the generic alias tm.