#1 Thu Nov 15, 2018 1:50 am
Registered: Nov 2018
Hi folks, first time poster here.
I have been running calcs using the wB97m2 double hybrid functional implemented in Q-Chem 5.1.1 on my campus computer cluster.
The manual isn't too clear on what rem variables one should impose to parallelize the whole process, specifically the PT2 corrections.
I figured that OpenMP using an auxiliary "rimp2-" basis set would suffice, but although reducing the SCF wall-time as expected, I don't experience any speed up with the MP2 component.
Understanding that there are many potential variables in play, I would prefer an example input file "that should work" if you could provide one.
Any advice you can share on running these jobs would be similarly appreciated.