Pedro Silva
pedros@ufp.edu.pt
If the disconnected job was an optimization, you should open your punch file using your favorite text editor, and look for the last $VEC group. Copy those lines to your input file , as incorporate the coordinates printed immediately before that $VEC group into an updated $DATA group. Be sure to delete the "old" coordinates from the original $DATA group in the input file. Then, add a $GUESS guess=moread $END line, to direct Firefly to read the pasted $VEC group. If your job is has SCFTYP=UHF, you should also input the number of orbitals in the $GUESS line as norb= If the disconnected job was RUNTYP=HESSIAN, you should also paste the $VIB group present in the end of the punch file. Do not forget to end an $END line in the end of the pasted $VIB section. You cannot restart RUNTYP=ENERGY jobs from the PUNCH file, as the $VEC groups are only punched at the end of the energy computations. I hope that helps! Pedro S.
Tue Apr 14 '15 12:45pm
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