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Alex Granovsky
gran@classic.chem.msu.su

could you please send me your input and output files?

Kind regards,
Alex Granovsky


On Sat Apr 5 '14 3:12am, pejer wrote
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>Dear Firefly user,

>When I ran Hessian calculation, I got this error message:

>INITIATING DIIS PROCEDURE
>ERROR, ORBITAL 504 IS MISSING FROM REORDERING INSTRUCTIONS

>SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET ......

>I'd tried using MOREAD, and reduce NCONV from 6 to 5, but it appeared too.

>Here's my input

> $CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=HESSIAN
>  MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
>  ITOL=30 D5=1 $END
> $SYSTEM TIMLIM=2880 MEMORY=25000000 KDIAG=0 FASTF=.TRUE. $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
> $D5 D5=.TRUE. F7=.TRUE. G9=.TRUE. $END
> $GUESS GUESS=MOREAD NORB=96 PRTMO=.TRUE. $END
> $INTGRL PACKAO=.TRUE. $END
> $SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=5
>  EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
>  DIIS=.F. SOSCF=.FALSE. $END
> $STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
> $DATA
>...
> $END

>Is there any wrong in my input? Is there something I should add or change in my input?

>I would really appreciate for any help.

>Best regards