Configuring IQmol

for Windows machines, use 2.1.1 version!

Open IQmol and click on the ‘Edit Servers’ option under the calculation tab.

Click the green plus to configure a new server.

Add your user name (career account)

Configure -> next page

For Working directory, insert ‘/group/lslipche-elements/XX’, where XX is your group (chemical element)

In some versions of Iqmol, you may be asked to enter $QCEnter: /grp/lslipche/QCHEM_4.0/qchem-cmake

Add ‘/usr/pbs/bin/’ before each of the commands except ‘qcprog.exe’

Make sure that ${QUEUE_INFO} is set to ‘/usr/pbs/bin/qstat -fQ’

Paste in the provided script text to the ‘Run File Template’ field.

Click OK.

Click OK on the Edit Server box, enter your password when prompted, and agree to test the connection.

It should inform you that the server test was successful.

After configuring all servers, click close on the ‘Server List’ box.

Create or load a simple molecule to test your connection

Click ‘QChem Setup’ in ‘Calculation’ menu.

Name the job (ex. H2test) and select “scholar” from the dropdown box.

Click ‘submit.’

Choose a directory (for example the name of the job) and click ‘OK.’

Find the queue that you want to submit to: ‘scholar’.

Later on (for larger jobs) you may need to adjust wall time and/orincrease number of CPU’s.

Defaults are good for now.Click OK.

Open the ‘Job Monitor’ from the ‘Calculation’ menu.

When the job completes, you will be prompted to download the results. Choose ‘yes’ and make a choose a folder to hold the output.

You should now be able to visualize parts of the job output, such as optimized geometry, vibrational frequencies, and molecular orbitals.