Configuring IQmol

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.
Configure -> next page
Add your user
name (career
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 $QC
Add ‘/usr/pbs/bin/’
before each of the
commands except
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
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
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/or
increase number of CPU’s.
Defaults are good for now.
Click OK.
Open the ‘Job Monitor’
from the ‘Calculation’
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.

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