You need to check the number of electrons and the multiplicity
Are you working with a charged QM system ??
Pansy
>>> gaurav panwar <gauravniperpi.gmail.com> 09/10/09 10:06 AM >>>
I got following error on performing minimization.
QMMM: System specified with odd number of electrons ( 127)
QMMM: but odd spin ( 1). Correct error and re-run calculation.
how this error can be removed.
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Received on Mon Sep 14 2009 - 13:40:22 PDT
