|
Step 3: Optimize the geometry
Now optimize the geometry using ADF, as in the second tutorial:
Enter a title (like 'Ethane')
Select the 'Geometry Optimization' preset
Select File → Run
Save your input with a nice name ('ethane')
Click 'Yes' when ADFjobs asks to run in the default queue
Wait for the calculation to finish (check the logfile)
In the dialog that appears, click Yes to import the optimized geometry

Note that the molecule has been rotated by ADF to fulfill the symmetry requirements of ADF.
|