Hello.
I wonder whether it is possible to proceed the calculations continuously at the ended point when the job is suddenly terminated, not completed.
I have tried to find the option related to my wish and found ‘IQMOL_FCHK = TRUE’ or ‘GUI = 2’, which generates fchk file.
However I don’t know how to utilize fchk file to start the calculation again at the stopped point.
Can you explain it? Or is it impossible to execute my desire?
You can restart the SCF iterations if you have saved the scratch files but that’s just about it. To do so, you would have needed to run Q-Chem as, e.g.,
qchem -save inputname outputname scratchname
then scratch files will be in $QCSCRATCH/scratchname. In a subsequent restart, use the same name for the scratch directory combined with SCF_GUESS = READ in $rem input section.
I understnd. Thank you for your advice 