Running ADF in Herty 308. A quick and easy guide to running jobs in Herty 308. By Jeffrey Ivie 11/04/09

Open ADF from either the dock on the side or from in the applications folder. Click on the SCM logo as shown and then click on ADF Input.

Either import your molecule from a Either import your molecule from a .xyz file using Import Coordinates or build it inside ADFinput.

Under Main Options (right) do the following: Give calculation a title Under preset select “Geometry Optimization” Type in appropriate charge Type in appropriate spin polarization (number of unpaired electrons) If you have unpaired electrons select unrestricted

After building your molecule, and setting up the parameters for the calculation, click File/Save as.

Save your ADFinput file as the title of your calculation, in the /Documents/ADF JOBS folder. If the ADF JOBS folder is not present, create one then save your calculation.

Using the SCM logo, click on the Jobs tab Using the SCM logo, click on the Jobs tab. You will see several folders listed, click on Documents then ADF JOBS. You should be at a screen like this now, with your job listed.

Highlight your job and then click on Queue and select Interactive at the bottom of the list.

Your job should look like this now.

In the box to the right of Interactive, type the following: NSCM=1

Highlight your job. Now select the Job tab at the top of the screen and select Run from the list.

Once you have started the job, a logfile should pop up fairly quickly Once you have started the job, a logfile should pop up fairly quickly. When the job finishes, you can check the bottom of the logfile to say Job … has finished. If you close the logfile, it can reopened by highlighting your job under ADFjobs and under the SCM tab, clicking Logfile.

Troubleshooting? If you have any problems, please email me at ivieja@gmail.com or find me in my lab (Herty 312).