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SCF cannot converge for B3LYP optimization of CoO cluster

Jia Huo
hjyyc0999@gmail.com


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

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[ This message was edited on Mon May 27 '13 at 2:44am by the author ]


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