I like to draw relative energy vs rotation angles graph to get better understanding on potential energy surface scan. Please guide me how to get that results from Gaussian output files.
You can do it. Run a PES scan calculation for rotation and then open the output file in Gaussview, chemcraft or any other software. You can also collect the data from output and plot in any other software e.g., origin, excel.
You can do it. Run a PES scan calculation for rotation and then open the output file in Gaussview, chemcraft or any other software. You can also collect the data from output and plot in any other software e.g., origin, excel.
For a relaxed scan use keyword "opt=modredundant" and set the variable (in your case rotational angle) from Edit/Redundant Coordinates... in GaussView.
To view the results in GuassView: Results/Scan... This will open the scan plot. Right click to Save Data in txt form.