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Alex Granovsky
gran@classic.chem.msu.su

I'd recommend to perform 10 iterations or so using first-order
converger like FOCAS, then start SOSCF. You can direct Firefly to
do that as follows:

 $mcscf numfo=10 $end 

In addition, I'd suggest to remove mklnp=2 keyword as you do not need it for this job.

Kind regards,
Alex Granovsky

On Thu Jun 28 '12 2:22pm, manoj wrote
-------------------------------------
>Hi all
>I was trying to perform MCSCF treatment on an ozone molecule. Unfortunately MCSCF is not converging. please help in troublshooting the problem. Attached are the input and output files.

>$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY UNITS=ANGS EXETYP=RUN ICHARG=0
> IREST=-1 MULT=1  fstint=.t. gencon=.t. d5=.t. $END
> $SYSTEM TIMLIM=600 MEMORY=3300000 kdiag=0 nojac=100
> mklnp=2 $END
> $gugem pack2=.t. fastci=.t. $end
> $ciinp castrf=.true. $end
> $d5 d5=.true. f7=.true. $end
> $trans mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112 $end
> $CONTROL icut=11 $end
> $SCF DIRSCF=.T. DIIS=.T. NCONV=7 $END
> $DRT GROUP=C1 FORS=.T. NMCC=8 NDOC=4 NVAL=4 $END
> $GUGDIA NSTATE=1 ITERMX=350 $END
> $MCSCF CISTEP=GUGA MAXIT=200 $END
> $smp csmtx=.t. call64=1 $end
> $p2p p2p=.t. dlb=.t. $end
> $GUESS GUESS=MOREAD NORB=138 $END
> $DATA
>