Dmol3

DMol3 Transition State Search and Transition State Confirmation

1) Conduct "Energy" first to get a rough idea where are the global min and max, for instance, a curve of energy as a function of distance;

2) Conduct "Geometry optimization" to get get the global min structure, first with median resolution, then with fine resolution (for publication purpose);

3) "Tools--> Reaction preview" to generate a trajectory for TS search; note that the lattice constants have to match each other (un-check optimize cell in the above step); remember to select "Frequency" in "Property".

4) Select the *.xtd file generated in step 3 and conduct "TSC" & "TS opt" to confirm TS and energy barriers.

Understand the physical meaning of parameters, and then select the appropriate value for your computation.