echo
ecce_print ecFeCylNN-ssbdD-lan2dz.nwout
restart FeCylNN-ssbdD-lan2dz
title "FeCylNN-ssbdD-lan2dz"
charge 4
basis
* library "LANL2DZ ECP"
end
ecp
Fe library lanl2dz_ecp
end
driver
tight
maxiter 1000
end
dft
xc ssb-d
iterations 100000
molden
tolerances tight
grid xfine
convergence energy 1.0d-8
direct
noio
disp vdw 3
end
freq
temp 1 310.15
end
task dft freq numerical
I took the geometry from the molden i had produced earlier and i started a new run, but it would be good to know how to do the restart.
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