Hi Michael!
I have no real experience with NumThird, but with a minor tweak of the script, I got it running with ridft.
1. In a directory with optimized structure, add the following to control file
$numthird
delta 0.001
level dft
$noproj
$vibrational reduced masses file=vib_reduced_masses
2. Calculate second derivatives with aoforce
3. Edit NumThird by changing line 473 (in TM version 7.5)
elif [ $level = "scf" -o "dft" ]; then
getmo=$TURBOLOAD/dscf; getgrad=$TURBOLOAD/aoforce
to
elif [ $level = "scf" -o $level = "dft" ]; then
if [ $level = "dft" ]; then
getmo=$TURBOLOAD/ridft; getgrad=$TURBOLOAD/rdgrad
else
getmo=$TURBOLOAD/dscf; getgrad=$TURBOLOAD/grad
fi
After this NumThird runs with ridft/rdgrad, at least in serial mode. I did not have a real test case, so I have no idea if the numbers are OK
.
There appears to be a parallel mode available with "mfile machinefile" under $numthird, but I did not immediately get it working (login-test was OK, but the jobs did not start).
Best,
Antti