CASTEP > Tasks in CASTEP > Transition State Confirmation

CASTEP TS Confirmation task

The TS Confirmation tool verifies that a TS calculated by an LST or QST search connects the reactant and product as expected. See Setting up a TS confirmation calculation for more details on the mechanics of this method. Materials Studio automatically determines the reactant, TS and product from the given LST or QST trajectory document.

Use the controls on the CASTEP TS Confirmation dialog to specify the convergence criteria for each individual geometry optimization (microiteration), and to specify the number of frames to use in the TS confirmation trajectory.

The output of a TS confirmation calculation is another trajectory document. This one follows the Intrinsic Reaction Path (IRP) as discussed in Reaction pathways. Each successive refinement to the pathway is displayed as a graph in Materials Studio. Use the chart selection tools to choose any point on the graphs and display the corresponding geometry.

In most cases, no minima will be found on the IRP other than your reactant and product. If so, the TS confirmation calculation verifies that the TS does connect your presumed reactant and product.

On the other hand, any other minima located by the TS confirmation are the structures that are actually connected by the TS. These are identified with an asterisk (*). You should perform a geometry optimization to refine the geometry of these minima. Select the structures as described in the Displaying trajectory and chart data topic.

You can generate a detailed map of the entire reaction by repeating TS Search and TS Confirmation for all minima on the IRP.

See Also:

CASTEP TS Confirmation dialog
Setting up a TS Confirmation calculation
Setting up a transition state calculation

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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