...

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.