Using the latest version of Qchem 6.2.2, I found that the generated fchk file no longer includes information on orbital energies and orbital coefficients. This prevents the use of post-processing software that relies on the fchk file.
This bug in v6.2.2 has been fixed now, so FCHK will work normally for post processing in the next Q-Chem version (v6.3.0). In the meantime, please include “SPADE = 0” in your REM section as a workaround for this problem. Please let us know if this doesn’t resolve the issue.
SPADE=0 generates an error in version 6.2.1 Is it not applicable for that version?
Processing $rem in /work/qchem6p2/config/preferences:
Processing $rem in /root/.qchemrc:
Problem with processed rem input line:
SPADE 0
SPADE (rem variable) is not correct.
Please make sure the variable is legal and the spelling is correct.
Q-Chem fatal error occurred in module qparser/new_read_rem.C, line 439:
The bug is present in v6.2.2 only. Q-Chem v6.2.1 should work without the “SPADE = 0” setting. Please let us know if you have problems with v6.2.1.
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