I have to do the TS optimization of a very large structure.
Initially, I used the typical
opt(ts,calcfc,noeigentest) at the route section, but during the optimization process (after the
CalcFC part) the job was interrupted and terminated.
I want to continue the job by using the opt(restart) option and the chk file of the interrupted job. Below is what I found in the FAQ page of the Gaussian website:
If CalcFC or RCFC was among the original options, then you can omit it if you do not need to compute/retrieve force constants, e.g., if the optimization was beyond the first step. On the other hand, if you add CalcFC to the option list along with Restart, the force constant will be computed at the beginning/next point of the restarted optimization.
However I also found this from the Optimization page (example tab) of the Gaussian website:
Note that you must include CalcFC to compute the Hessian at the first point of the restarted job.
This made me confused, because (from my understanding) according to the first source the
CalcFC option can be omitted but from the second source it can't be omitted.
I want to skip the
CalcFC part because it took a long time to compute, so I omitted the
CalcFC option, i.e. I just used
opt(restart,ts,noeigentest) geom(check) guess(read)
but it ended with an error saying that the
CalcFC is needed.
Is there any way to restart/continue the interrupted TS optimization job without the