Viewing a Reaction Path with GaussView

(GaussView Version: 3.09)

 

Download the Files Associated With This Example

Input File

Output File

Formatted Checkpoint File

 

 

Gaussview can be utilized to view the reaction pathway. The program reads the formatted checkpoint file or the output file from a Gaussian calculation. This example looks at the reaction pathway of H2 and acetone.

 

 

Generating Formatted Checkpoint Files

 

When running the Gaussian calculation there are two ways in which you can get the desired formatted checkpoint file.

1.      As a keyword, enter formcheck. This will create a .FChk file when the Gaussian calculation is complete.

2.      After the Gaussian calculation is complete, open Gaussian. Select Utilities|FormChk. In the dialog box that appears, browse for the checkpoint file that was previously created. Select it. This will create a formatted checkpoint file with the extension .fch that has the same name as the checkpoint file. (This is the preferred method.)

 

 

Preparing to Visualize Reaction Path

 

 

Note: IRC Calculations require initial force constants to proceed. These must be provided to the calculation in some way. The usual method is to save the checkpoint file from the preceding frequency calculation (used to verify that the optimized geometry to be used in the IRC calculation is in face a transition state).

 

 

Visualizing Reaction Paths in GaussView

 

 

 

 

 

 

Reaction Pathway Timeline Viewed in GaussView

 

 

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This page written by Jeremy Beck and Rachel Fogle, York College of PA

 

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