Step 3. Set up a batch of ADF jobs

Now we are approaching the task of our tutorial: compare the behavior of different basis sets for the optimized ammonia molecule. Using Prepare tool in ADFjobs, we can easily create a batch of geometry optimization jobs using a range of basis sets starting from NH3.adf (saved in Step 2):

In ADFjobs window, locate the 'NH3' job saved earlier
Click onto 'NH3' line to select it
From the 'Tools' drop-down menu, select the 'Prepare...' command

The Prepare dialog window will pop up. Because we have selected our job earlier, NH3.adf file name (including the path) will show up in the 'Run' field (otherwise, we can select NH3 using '+' button of the 'Run' field).

Go to the 'Use these input options' and click '+'
Choose 'Basis Set and Frozen Core' → 'SZ' → 'Large'
In the similar manner, add basis sets 'DZ', 'DZP', 'TZP', .. (optionally 'TZ2P' and 'QZ4P')
Use core 'Large' for all the basis sets

The basis set options selected will show up in the 'Use these input options' field. Note that by default the jobs will be created in the 'autojobs' directory, as specified in the 'Produce jobs' section.

Now click 'OK' in the Prepare window

The Prepare dialog will close and ADFjobs will rebrowse into the directory 'autojobs' (in the Prepare dialog a different name and path could have been selected in place of 'autojobs'; the path used is relatively to the directory which was opened in ADFjobs window when the Prepare tool was started). Using NH3.adf, the Prepare tool created a set of jobs inside 'autojobs' named as 'NH3.SZ.Large.adf', 'NH3.DZ.Large.adf' etc. The files naming intuitively follows the basis set options which has been used, and the rest of the options of the newly created files are exactly the same as in NH3.adf. Meanwhile, the original NH3.adf file has not been altered.