Masoud Nahali
masoudnahali@gmail.com
Please rise the MAXIT to 300 and add "MAXDII=40" to the $SCF. Then let us know you can figure the convergence issue out or not ? Ciao, m
Sincerely Yours
Masoud Nahali
SUT
On Mon May 27 '13 2:44am, Jia Huo wrote
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>Dear All,
>i have tried to optimize a CoO cluster using B3LYP_TZVPP. even though i have tried the suggestion in the output file, i still couldn't make SCF converged: SCF converge for first 3 steps but failed after that.
>the input file is
>! PCGAMESS STYLE B3LYP OPTIMIZATION CALCULATION OF COBALT OXIDE COMPLEX
> $CONTRL SCFTYP=UHF DFTTYP=B3LYP maxit=200 runtyp=optimize ICHARG=0 MULT=3 $END
> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
> $SYSTEM TIMLIM=10000 MEMORY=100000000 $END
> $BASIS EXTFIL=.T. GBASIS=TZVPP $END
> $SCF DIRSCF=.True. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
> $GUESS GUESS=HUCKEL KDIAG=0 $END
> $STATPT NSTEP=200 OPTTOL=1e-05 $END
> $DATA
> UHF/B3LYP/TZVPP C4H4O8Co2
> C1
>OXYGEN 8.0 14.190477831 13.531629284 11.184729037
>OXYGEN 8.0 14.118975084 10.850079641 11.260893205
>CARBON 6.0 14.605933600 13.943005986 12.300263974
>HYDROGEN 1.0 15.400965861 14.696206805 12.267837538
>OXYGEN 8.0 11.507982408 13.603735483 11.218087165
>OXYGEN 8.0 11.436999908 10.922597992 11.294029467
>CARBON 6.0 11.144325716 14.036447002 12.343562832
>HYDROGEN 1.0 10.390516134 14.831479021 12.331058759
>OXYGEN 8.0 14.149980345 10.915251093 13.524442405
>OXYGEN 8.0 14.221301758 13.596328867 13.448273469
>CARBON 6.0 14.513791536 10.482622041 12.398984237
>HYDROGEN 1.0 15.267592776 9.687590339 12.411583205
>OXYGEN 8.0 11.467526545 10.987491299 13.557565990
>OXYGEN 8.0 11.539298334 13.669078574 13.481621545
>CARBON 6.0 11.052280192 10.575966507 12.442012400
>HYDROGEN 1.0 10.257360187 9.822632151 12.474346671
>COBALT 27.0 12.812527956 12.224553743 11.144743301
>COBALT 27.0 12.845592368 12.294513594 13.597688767
> $END
>the output file is shown in attachment.
>Could you please give me some suggestion what should i do to converge SCF?
>Many thanks,
>Jia