...
My system is pretty big... 176 atoms at def2-SVP
basis set level for which I've already obtained a well
converged geometry.
Should I switch to a numforce calculation instead?
Thanks,
MG.
Ok, let's put it this way:
does anyone of you have a rough idea on how long
such a serial calculation could take?
Currently I'm running this job on a single core of an
Intel Xeon Woodcrest and I have assigned 15GB of
RAM to it ($maxcor=15000).
The output file says:
PREPARING NUMERICAL INTEGRATION
Remaining core memory for DFT = 11269 MB
Memory needed per atom = 33887 KiB
i. e. 176 atoms per loop
... so I suppose that at least it will compute all the vibrational
frequencies in one single loop instead of looping over more
cycles with a smaller number of atoms per cycle.
The output file hasn't been update since a week or so already
and the single core is always 100% burning.
So, from your experience, do I have any chance to get this job
done in a reasonably amount of time?
Do vib. frequencies depend strongly from being calculated via
analytical/numerical second derivatives?
Thanks.