Dr. Roitberg,
That particular run was done because of a suggestion to attempt a -3
charge. In general we have been doing -4 which gives a different error (the
first one mentioned in the proceeding post):
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = NaN DeltaE = NaN DeltaP = 0.0000E+00
QMMM: Smallest DeltaE = 0.1798+309 DeltaP = 0.1798+309 Step = 0
Thanks,
Erin
On Wed, Jul 13, 2011 at 12:47 PM, Adrian Roitberg <roitberg.qtp.ufl.edu>wrote:
> 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 - 11:00:08 PDT
