Hello,
Can someone offer pointers on how to restart finite difference frequency jobs? I’m running some moderately-sized EOM-CC frequency calculations w/ numerical 2nd derivatives, and I assume there’s some combination of options and scratch files that will let QChem resume from the single point energies and 1st order gradients calculated by a previous FD job?
Thanks!
Phelan
It is unfortunate, but this type of restart is not currently (as of Q-Chem 5.4) possible. A pretty much exhaustive list of restart options is available from Restarting calculations and performing multi-step jobs
I see – thanks for the clarification and the link!
Phelan
Hello,
I would like to re-open the topic. Anyone know if this feature was implemented already on QChem 6.2 or 6.3? I can restart using ORCA 5.4 and 6.1, but couldn’t find so far the same for QChem.
Thank you for any update on the topic,
Natália