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Error: Fatal spin purity violation!

lello
raffaele.borrelli@unito.it


Dear All,

I have just downloaded the new final release and I was testing it with
a few input files that were perfectly working with all the
ff8 beta releases. However with the official release
I have the following message:

--------------------------------------------------
     ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
           PROGRAM WRITTEN BY ALEX A. GRANOVSKY    
    --------------------------------------------------
Fatal:  spin purity violation!

and the programs stops.

The calculations is a CASSCF.
Here are just the input keywords:

$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=120
        D5=.T. FSTINT=.T. GENCON=.T. ICHARG=1 MULT=2 INTTYP=HONDO ICUT=11 ITOL=20 $END
$SCF DIRSCF=.TRUE. $END
$SYSTEM TIMLIM=1000000 MEMORY=100000000 KDIAG=0 NOJAC=100 idle=1 $END
$P2P P2P=.T. DLB=.T. $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$BASIS EXTFIL=.T. GBASIS=cc-pVDZ $END
$MCSCF CISTEP=ALDET SOSCF=.T. NUMFO=4 MAXIT=200 ACURCY=1.0E-7 $END
$MCSCF NPFLG(9)=1 $END
$DET NCORE=65 NACT=7 NELS=5 NSTATE=4 ITERMX=400
    WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 $END
$PCM SOLVNT=METHYCL $END
$DATA


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