How to get IQMol to run a local version of Q-Chem via SSH
Since IQMol does not really support SSH via tunnelling, in order to connect to any of the workstations in the Department that are behind the Bastian host citadel, the simplest way would be to connect to the Department's VPN service. This will allow for ssh-ing to such workstations without going through citadel. Therefore, make sure that you are connected to the Department's VPN before proceeding. To verify this, open a terminal and check if you can ssh to any of the workstations without going through citadel.
Then, carry out the following steps to get IQMol to run the current trunk version of Q-Chem compiled by Hugh Burton on moonraker:
1. In IQMol, go to Calculation -> Edit Servers and click the green plus button.
2. In the dialog that opens, select SSH for Connection and give a suitable name for Server Name, such as moonraker.
3. For Host Address, fill in with moonraker.ch.private.cam.ac.uk.
4. For Authentication, select Password.
5. For User Name, enter your crsid.
6. For Working Directory, enter /home/crsid/dir/of/your/choice which is the absolute path to a directory of your choice on moonraker for which you must have at least 'read' and 'write' permissions. This is where the Q-Chem runs on moonraker will store the input and output files.
7. Click Configure on the same line as Queue System. In the dialog that appears, replace the four lines that begin with setenv by the following:
setenv QC /home/hb407/code/qchem_public/trunk/ setenv QCSCRATCH /scratch/$USER/QCHEM setenv QCAUX /home/hb407/code/qchem_public/qcaux setenv PATH $QC/bin:$PATH
8. If you want to execute Q-Chem with parallelisation for your IQMol jobs, replace the line that begins with qchem by the following:
qchem -nt 6 ${JOB_NAME}.inp ${JOB_NAME}.out &
which should run Q-Chem on six OpenMP threads. You could change this number as appropriate for moonraker.
9. Click OK and then OK. You should now be able to choose moonraker when setting up a Q-Chem job on IQMol. The first time IQMol accesses moonraker in a session, it will prompt for your Admitto password.
To use Q-Chem on a different workstation, most of the steps are almost exactly the same apart from step 7 where the environment variables have to be adjusted accordingly.