Step 3: Transition state search with a frozen substrate

We have just found the vibrational modes of the Hydrogen molecule, assuming that the Li substrate remains fixed. Let us now find the transition state under the same assumption.

Close the 'Spectra' window and go back to BandInput.
Select the 'Main Options' panel and set 'Task' to 'TransitionState'

Select the 'Geometry Constraints' panel
I assume that the two hydrogen atoms are still selected.
If not select them again
Select from the 'Edit' menu 'Invert Selection'
Click on the '+' button next to 'freeze selected atoms'

Goto the 'Optimization' panel
Set the initial Hessian to 'H2onLi_freq.runkf'

Save the project as 'H2onLi_ts' and run it.
(On my computer this takes 19 minutes)

After running it

Open 'Movie' from the SCM menu
From the 'View' menu select 'Add Graph'
Select 'View > View Direction > Along x axis'

It should look like