How to use QST2

QST2

The method that we are going to use is QST2

Principle

This option requires the reactant and product structures as input, in this aim, draw one of the two molecules, then click on GaussView --> File --> New --> Add to MolGroup, and draw the second molecule. Thus the two molecules are in the same file. Now put up the labels and check that the different atoms have the same numbers, if it is not the case change the numbers thanks to Atom list.

When you have done it, you can run the calculation, after enter the right parameters (DFT...singlet..)

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Advice Break

Be really careful concerning the numbers assigned to your atoms in the two molecules because if Gaussian does not notice that you hav the same two molecules you could not run the calculation, so just remember : THE ATOMS MUST BE SPECIFIED IN THE SAME ORDER IN THE TWO STRUCTURES.

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Results

At the end of the calculation open the .log with GaussView, and select IRC in Results. All the 27 steps (or an other numbers, obviously it depends on the compute points that you asked) of the calculation are drawn and you can see the reaction.

The jump of the H could distinctly be seen.

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