I'm trying to set up iQmol as a tool to submit calculations to Q-Chem on our lab machines to make access to it easier for OChem students. Unfortunately, it is not working properly "from the box".
By default, when one creates a local server in iQmol it uses the csh shell environment and it looks like I only need to adjust Q-Chem environment:
These settings nicely work for HF calculations, but when I try to use DFT I have a significant issue: SP or Optimization calculations go fine, but when Frequency calculation is added as a job, the calculation fails at the step
"Calculating analytic Hessian of the SCF energy".
In the case of H2 molecule I stops like this:
Polarizability Matrix (a.u.)
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 -6.3752744
Calculating analytic Hessian of the SCF energy
It also gives an error message:
and the scratch folder for the job is not cleared after the job.
The input file is not the issue, as the same file can be submitted using the terminal and the calculation finishes successfully. It does not seem to be a memory issue, as specification of MEM_TOTAL and MEM_STATIC does not solve the problem. I thought that there might be a problem in server settings, but I can't figure out what exactly happened.
I will very much appreciate any suggestion and advice!