DPLOT errors, movecs question


Click here for full thread
Forum Regular
Using your input file (taken from the log file you provided), I was able to produce the desired cube files without issue. There is a slight bug in the released versions of NWChem in that DPLOT writes cube files to the working directory rather than the permanent or scratch directories (unless of course one or both of those coincide with the working directory).

To have NWChem print all of the orbitals to the output file, add

print "final vectors analysis"

to the DFT block.