I am running Q-chem 5.3 on a windows machine. By default, it only seems to allocate 2GB RAM (MEM_TOTAL).
I was going to try and experiment with using EOM-IP-CC to calculate an XPS spectrum of a small gas-phase molecule. So I thought I good starting point would be to try and run the first example from here
When I run this, after the SCF calculation (which runs successfully), the calculation seems to crash/stop running at this point in the output file:
“Import integrals: CPU 0.00 s wall 0.00 s”
At this point Q-chem had maxed out the 2GB memory (from looking at task manager). My understanding is coupled cluster calculations are fairly memory demanding, so I thought I would try forcing Q-chem to use a bit more of the system memory using MEM_TOTAL=8000. If I then run the script, Q-chem crashes when “Allocating and initializing 7808MB of RAM”. According to windows, I had more than 8GB available
Does anyone have any ideas how to get Q-chem to allocate more than 2GB of memory on windows?