Restarting finite difference frequency jobs

Questions
#1

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

#2

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

1 Like
#3

I see – thanks for the clarification and the link!

Phelan