the message "QMMM: System specified with odd number of electrons ( 311)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation" seems reasonably clear to me.
Are you sure that you specified the correct total charge for your system
in the antechamber input ? sqm disagrees with your choice...
On 7/13/11 7:43 PM, Erin Kelly wrote:
> QMMM: System specified with odd number of electrons ( 311)
> QMMM: but odd spin ( 1). You most likely have the charge of
> QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
> calculation
>
> Any suggestions?
--
Dr. Adrian E. Roitberg
Full Professor
Quantum Theory Project, Department of Chemistry
University of Florida
on Sabbatical in Barcelona until August 2011.
Email roitberg.ufl.edu
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Received on Wed Jul 13 2011 - 11:00:06 PDT
